Pinacolone C6H12O structure

Flashcard maker : Charles Clay

Molecular FormulaC6H12O
Average mass100.159 Da
Density0.8±0.1 g/cm3
Boiling Point104.9±8.0 °C at 760 mmHg
Flash Point23.9±0.0 °C
Molar Refractivity29.8±0.3 cm3
Polarizability11.8±0.5 10-24cm3
Surface Tension22.3±3.0 dyne/cm
Molar Volume124.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -53 °C SynQuest
      -53 °C Alfa Aesar
      -52.5 °C Oxford University Chemical Safety Data (No longer updated) More details
      -52 °C Jean-Claude Bradley Open Melting Point Dataset 13341
      -52.5 °C Jean-Claude Bradley Open Melting Point Dataset 15345, 21256
      -53 °C Jean-Claude Bradley Open Melting Point Dataset 8292
      -53 °C Alfa Aesar A10289
      -53 °C SynQuest 56007, 2117-1-05
      -52.5 °C LabNetwork LN00195711
    • Experimental Boiling Point:

      105-106 °C Alfa Aesar
      106 °C Oxford University Chemical Safety Data (No longer updated) More details
      105-106 °C Alfa Aesar A10289
      105-106 °C SynQuest 56007, 2117-1-05
      106 °C Oakwood 003453
      106 °C LabNetwork LN00195711
    • Experimental LogP:

      1.071 Vitas-M STL134907
    • Experimental Flash Point:

      17 °C Oxford University Chemical Safety Data (No longer updated) More details
      5 °C Alfa Aesar
      5 °F (-15 °C)
      Alfa Aesar A10289
      5 °C SynQuest 56007, 2117-1-05
      3 °C Oakwood 003453
      3 °C LabNetwork LN00195711
    • Experimental Gravity:

      20 g/mL SynQuest 2117-1-05
      0.803 g/mL Alfa Aesar A10289
      0.801 g/mL SynQuest 2117-1-05
      0.801 g/mL Oakwood 003453
      0.801 g/l Fluorochem 003453
    • Experimental Refraction Index:

      1.396 Alfa Aesar A10289
      1.4 SynQuest 56007, 2117-1-05
  • Miscellaneous
    • Appearance:

      colourless liquid with camphor-like or peppermint-like odour Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-30561]
    • Stability:

      Stable. Incompatible with strong oxidizing agents.Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 610 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/22/2013 12:00:00 AM Alfa Aesar A10289
      11-22 Alfa Aesar A10289
      20/21/22 Novochemy
      [NC-30561]
      20/21/36/37/39 Novochemy
      [NC-30561]
      22-Nov Alfa Aesar A10289
      23-36 Alfa Aesar A10289
      3 Alfa Aesar A10289
      9-16-23-36-60 Alfa Aesar A10289
      Danger Alfa Aesar A10289
      Danger Biosynth W-104380
      DANGER: FLAMMABLE; Causes CNS effects; irritates skin, lungs Alfa Aesar A10289
      GHS02; GHS07 Biosynth W-104380
      GHS07; GHS09 Novochemy
      [NC-30561]
      H225; H302 Biosynth W-104380
      H225-H302 Alfa Aesar A10289
      H332; H403 Novochemy
      [NC-30561]
      Highly Flammable/Irritant/Harmful SynQuest 2117-1-05, 56007
      P210 Biosynth W-104380
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A10289
      P305+P351+P338; P376; P270 Novochemy
      [NC-30561]
      R11,R22,R36/37/38 SynQuest 2117-1-05, 56007
      R52/53 Novochemy
      [NC-30561]
      S9,S16,S23,S24/25,S29,S33,S36/37/39,S45 SynQuest 2117-1-05, 56007
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-30561]
  • Gas Chromatography
    • Retention Index (Kovats):

      669 (estimated with error: 57) NIST Spectra mainlib_228726, replib_1054, replib_125384, replib_273562
      693.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 75978; 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
      690.48 (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: 75978; 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
      691.81 (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: 75978; 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
      693.3 (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: 75978; 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
      695.47 (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: 75978; 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
      697.44 (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: 75978; 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
      692 (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: 75978; 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
      693 (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: 75978; 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
      696 (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: 75978; 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
      697 (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: 75978; 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
      698 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 75978; 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.) NIST Spectra nist ri
      675 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 75978; 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
      685 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 75978; 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
      665 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 70 C; CAS no: 75978; 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
      672 (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: 75978; 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
      968.5 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 75978; 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
      974.3 (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: 75978; 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
      980.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 75978; 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
      986.3 (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: 75978; 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
    • Retention Index (Normal Alkane):

      665 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75978; 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
      693 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75978; 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: 75978; 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
      692 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75978; Active phase: HP-1; Data type: Normal alkane RI; Authors: Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 15(2), 2004, 183-189., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75978; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      695 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75978; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      684.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 75978; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      705 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75978; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      710.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 75978; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      681 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 75978; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri
      968 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 75978; Active phase: Innowax; Data type: Normal alkane RI; Authors: Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 15(2), 2004, 183-189.) NIST Spectra nist ri
      960 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 75978; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      978 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 75978; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 43, 1995, 1621-1625., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 75978; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 104.9±8.0 °C at 760 mmHg
Vapour Pressure: 30.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±0.0 kJ/mol
Flash Point: 23.9±0.0 °C
Index of Refraction: 1.394
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.38
ACD/KOC (pH 5.5): 131.11
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.38
ACD/KOC (pH 7.4): 131.11
Polar Surface Area: 17 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 124.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.13
Log Kow (Exper. database match) = 1.20
Exper. Ref: Hansch,C et al. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 95.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -60.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 33.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -52.5 deg C
BP (exp database): 106.1 deg C
VP (exp database): 3.15E+01 mm Hg at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.103e+004
log Kow used: 1.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27807 mg/L
Wat Sol (Exper. database match) = 19000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.16E-004 atm-m3/mole
Group Method: Incomplete
Exper Database: 2.18E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.015E-004 atm-m3/mole

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.20 (exp database)
Log Kaw used: -2.050 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.250
Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5228
Biowin2 (Non-Linear Model) : 0.3567
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7432 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5276 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model

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