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Home Page Flashcards 4-Methylpentan-2-one C6H12O structure - Flashcards

4-Methylpentan-2-one C6H12O structure – Flashcards

Flashcard maker : Rebecca Mallory

Molecular Formula C6H12O
Average mass 100.159 Da
Density 0.8±0.1 g/cm3
Boiling Point 116.5±8.0 °C at 760 mmHg
Flash Point 13.3±0.0 °C
Molar Refractivity 29.8±0.3 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 22.8±3.0 dyne/cm
Molar Volume 125.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -80 °C SynQuest
      -84 °C Alfa Aesar
      -80 °C Oxford University Chemical Safety Data (No longer updated) More details
      -80 °C Jean-Claude Bradley Open Melting Point Dataset 15490
      -84 °C Jean-Claude Bradley Open Melting Point Dataset 13336, 20519, 5377
      -84 °C Alfa Aesar 33346, 43170, A11618
      -80 °C SynQuest 56016, 2118-1-02
      -84 °C J&K Scientific 944073
      -84 °C FooDB FDB008174

    • Experimental Boiling Point:

      117-118 °C Alfa Aesar
      242 F (116.6667 °C)
      NIOSH SA9275000
      117 °C Food and Agriculture Organization of the United Nations 4-Methylpentan-2-one
      115-117 °C Oxford University Chemical Safety Data (No longer updated) More details
      116 °C Arkema
      [ARK100]
      117-118 °C Alfa Aesar 33346, 43170, A11618
      117-118 °C SynQuest 56016, 2118-1-02
      117-118 °C J&K Scientific 944073
      117-118 °C Oakwood 044985
      116.8 °C FooDB FDB008174

    • Experimental Ionization Potent:

      9.3 Ev NIOSH SA9275000

    • Experimental Vapor Pressure:

      16 mmHg NIOSH SA9275000
      15.7 mmHg SynQuest
      15.7 °C SynQuest 56016
      15.7 mmHg SynQuest 56016, 2118-1-02

    • Experimental Flash Point:

      13 °C Alfa Aesar
      64 F (17.7778 °C)
      NIOSH SA9275000
      13 °C Oxford University Chemical Safety Data (No longer updated) More details
      13 °C Alfa Aesar
      13 °F (-10.5556 °C)
      Alfa Aesar 33346, 43170, A11618
      14 °C SynQuest 56016, 2118-1-02
      14 °C Oakwood 044985

    • Experimental Freezing Point:

      -120 F (-84.4444 °C)
      NIOSH SA9275000

    • Experimental Gravity:

      0.801 g/mL Arkema
      [ARK100]
      25 g/mL SynQuest 2118-1-02
      0.801 g/mL Alfa Aesar 33346, 43170, A11618
      0.801 g/mL SynQuest 2118-1-02
      0.801 g/mL Oakwood 044985
      0.801 g/mL Fluorochem
      0.801 g/l Fluorochem 044985

    • Experimental Refraction Index:

      1.396 Alfa Aesar A11618, 43170, 33346
      1.391-1.396 Food and Agriculture Organization of the United Nations 4-Methylpentan-2-one
      1.395 SynQuest 56016, 2118-1-02
      1.395 J&K Scientific 944073
      17 FooDB FDB008174

    • Experimental Solubility:

      2% NIOSH SA9275000
  • Miscellaneous

    • Appearance:

      Colorless liquid with a pleasant odor. NIOSH SA9275000
      colourless, mobile liquid with a fruity, ethereal odour Food and Agriculture Organization of the United Nations 4-Methylpentan-2-one
      liquid Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases.Highly flammable. Readily forms explosive mixtures with air.Note low flash point. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 2080 mg kg-1, IPR-RAT LD50 500 mg kg-1, UNR-MAM LD50 1396 mg kg-1, ORL-GPG LD50 1600 mg kg-1, IPR-MUS LD50 268 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      11-20-36/37-66 Alfa Aesar 33346, 43170, A11618
      3 Alfa Aesar 33346, 43170, A11618
      9/16/2029 Alfa Aesar 33346, 43170, A11618
      9/16/2029 12:00:00 AM Alfa Aesar 43170
      9-16-29 Alfa Aesar 33346, 43170, A11618
      Danger Alfa Aesar 33346, 43170, A11618
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar 33346, 43170, A11618
      H225-H332-H319-H335-EUH066 Alfa Aesar 33346, 43170, A11618
      Highly Flammable/Harmful/Irritant SynQuest 2118-1-02, 56016
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 33346, 43170, A11618
      R11,R18,R20,R36/37,R66 SynQuest 2118-1-02, 56016
      S9,S16,S23,S24/25,S26,S29,S33,S36/37/39,S45 SynQuest 2118-1-02, 56016
      Safety glasses. Good ventilation. Remove sources of ignitionsuch as hotplates from the working area. Oxford University Chemical Safety Data (No longer updated) More details

    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SA9275000

    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH SA9275000

    • Symptoms:

      Irritation eyes, skin, mucous membrane; headache, narcosis, coma; dermatitis; in animals: liver, kidney damage NIOSH SA9275000

    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys NIOSH SA9275000

    • Incompatibility:

      Strong oxidizers, potassium tert-butoxide NIOSH SA9275000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH SA9275000

    • Exposure Limits:

      NIOSH REL : TWA 50 ppm (205 mg/m 3 ) ST 75 ppm (300 mg/m 3 ) OSHA PEL ?: TWA 100 ppm (410 mg/m 3 ) NIOSH SA9275000
  • Gas Chromatography

    • Retention Index (Kovats):

      690 (estimated with error: 57) NIST Spectra mainlib_118841, replib_19811, replib_227795
      721.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 108101; Active phase: OV-1; Data type: Kovats RI; Authors: Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 19(3), 2006, 243-247.) NIST Spectra nist ri
      724 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 108101; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 108101; Active phase: CBP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri
      728 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 108101; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Srivastava, S.K.; Ahmad, A.; Syamsunder, K.V.; Aggarwal, K.K.; Shanuja, S.P.S., Essential oil composition of Callistemon viminalis leaves from India, Flavour Fragr. J., 18, 2003, 361-363.) NIST Spectra nist ri
      719.78 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 30 C; CAS no: 108101; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      720.12 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 108101; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      720.65 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 108101; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      721.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 108101; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      722.94 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 108101; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      720 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 108101; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      721 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 108101; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      722 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 108101; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      723 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 108101; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      730 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 108101; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      726 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 120 C; CAS no: 108101; Active phase: OV-1; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Valko, K.; Papp, O.; Darvas, F., Selection of Gas Chromatographic Stationary Phase Pairs for Characterization of the 1-Octanol-Water Partition Coefficient, J. Chromatogr., 301, 1984, 355-364.) NIST Spectra nist ri
      727 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 108101; Active phase: Porapack Q; Carrier gas: N2; Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108101; Active phase: SE-30; Substrate: Celatom AW silanized; Data type: Kovats RI; Authors: Haken, J.K.; Nguyen, A.; Wainwright, M.S., Application of linear extrathermodynamic relationships to alcohols, aldehydes, ketones, amd ethoxy alcohols, J. Chromatogr., 179, 1979, 75-85.) NIST Spectra nist ri
      703 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 108101; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      705 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 108101; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      706 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 108101; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      1007 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 108101; Active phase: CBP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri
      1025.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 108101; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1029 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 108101; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1033.9 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 108101; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1039.5 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 108101; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      1034 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 75 C; CAS no: 108101; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Kieselgur (60-100 mesh); Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      1015 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 108101; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic–mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426.) NIST Spectra nist ri
      994 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 108101; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      721 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 108101; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Frerot, E.; Velluz, A.; Bagnoud, A.; Delort, E., Analysis of the volatile constituents of cooked petai beans (Parkia speciosa) using high-resolution GC/TOF-MS, Flav. Fragr. J., 23, 2008, 434-440., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108101; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108101; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168.) NIST Spectra nist ri
      698 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108101; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.) NIST Spectra nist ri
      722 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 108101; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718.) NIST Spectra nist ri
      713 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 33C(5min) => 2C/min =>50c =>5C/min =>225C; CAS no: 108101; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cramer, A.-C.J.; Mattinson, D.S.; Fellman, J.K.; Baik, B.-K., Analysis of volatile compounds from various types of barley cultivars, J. Agric. Food Chem., 53, 2005, 7526-7531.) NIST Spectra

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