Home Page Flashcards 4-Methylpentanoic acid C6H12O2 structure - Flashcards

4-Methylpentanoic acid C6H12O2 structure – Flashcards

Flashcard maker : Aiden Simmons

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Optical Rotation:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Stability:
Toxicity:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆H₁₂O₂
Average mass	116.158 Da
Density	0.9±0.1 g/cm³
Boiling Point	201.0±0.0 °C at 760 mmHg
Flash Point	97.2±0.0 °C
Molar Refractivity	31.4±0.3 cm³
Polarizability	12.4±0.5 10^-24cm³
Surface Tension	31.3±3.0 dyne/cm
Molar Volume	122.6±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

-35 °C Alfa Aesar

-33 °C Jean-Claude Bradley Open Melting Point Dataset 18962

-35 °C Jean-Claude Bradley Open Melting Point Dataset 5422

-35 °C Matrix Scientific

-35 °C Alfa Aesar A15405

-35 °C Matrix Scientific 003196

-35 °C LabNetwork LN00116433

-33 °C FooDB FDB008206

Experimental Boiling Point:

199-201 °C Alfa Aesar

199-201 °C Food and Agriculture Organization of the United Nations 4-Methylpentanoic acid

199-201 °C Oxford University Chemical Safety Data (No longer updated) More details

199-201 °C Matrix Scientific

199-201 °C Alfa Aesar A15405

199-201 °C Matrix Scientific 003196

199-201 °C LabNetwork LN00116433

2.5 °C / 69 mmHg (67.1408 °C / 760 mmHg)
FooDB FDB008206

Experimental Optical Rotation:

1.4146 Matrix Scientific 003196
Experimental LogP:

1.656 Vitas-M STL168053
Experimental Flash Point:

97 °C Alfa Aesar

97 °C Oxford University Chemical Safety Data (No longer updated) More details

97 °C Alfa Aesar

97 °F (36.1111 °C)
Alfa Aesar A15405

97 °C LabNetwork LN00116433
Experimental Gravity:

20 g/mL Merck Millipore 1639

20 g/l Merck Millipore 1639, 806088

0.923 g/mL Alfa Aesar A15405

0.923 g/mL Matrix Scientific 003196

0.923 g/mL Fluorochem

0.923 g/l Fluorochem 002770
Experimental Refraction Index:

1.4146 Alfa Aesar A15405

1.412-1.417 Food and Agriculture Organization of the United Nations 4-Methylpentanoic acid

1.4146 Matrix Scientific 003196

20 FooDB FDB008206

Miscellaneous

Appearance:

colourless to pale yellow liquid with a sour, penetrating odour Food and Agriculture Organization of the United Nations 4-Methylpentanoic acid

Not Available Novochemy
[NC-42417]

slightly brown liquid Oxford University Chemical Safety Data (No longer updated) More details

Stability:

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

ORL-RAT LD50 2050 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

20/21/22 Novochemy
[NC-42417]

20/21/36/37/39 Novochemy
[NC-42417]

21-34 Alfa Aesar A15405

26-36/37/39-45 Alfa Aesar A15405

8 Alfa Aesar A15405

Corrosive/Toxic SynQuest 2121-1-29

Danger Alfa Aesar A15405

DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A15405

GHS07; GHS09 Novochemy
[NC-42417]

H311-H314 Alfa Aesar A15405

H332; H403 Novochemy
[NC-42417]

P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
[NC-42417]

P280-P305+P351+P338-P309-P310 Alfa Aesar A15405

Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details

STENCH, CORROSIVE Matrix Scientific 003196

Warning Novochemy
[NC-42417]

WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar A15405

Xn Novochemy
[NC-42417]

Gas Chromatography

Retention Index (Kovats):

910 (estimated with error: 51) NIST Spectra mainlib_1910, replib_114759, replib_109700

Retention Index (Normal Alkane):

984.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 646071; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri

935 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 646071; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri

955 (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: 646071; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri

1795 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 646071; Active phase: EC-1000; Data type: Normal alkane RI; Authors: Delabre, M.-L.; Bendall, J.F., Flavour ingredients from fermented dairy streams, Expression of Multidisciplinary Flavour Sci., , 9999, 375-378.) NIST Spectra nist ri

1774 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 646071; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley’s glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.) NIST Spectra nist ri

1820 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 646071; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese “Wuliangye” and “Jiannanchun” Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri

1824 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 646071; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese ‘Yanghe Daqu’ liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 21, 2006, 333-342.) NIST Spectra nist ri

1809 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C(5min) =;5C/min =;150C =;10C/min =;240C (10min); CAS no: 646071; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krings, U.; Zelena, K.; Wu, S.; Berger, R.G., Thin-layer high-vacuum distillation to isolate volatile flavour compounds of cocoa powder, Eur. Food Res. Technol., 223, 2006, 675-681.) NIST Spectra nist ri

1813 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 25 min; Start time: 5 min; CAS no: 646071; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dregus, M.; Engel, K.-H., Volatile constituents of uncooked Rhubarb (Rheum rhabarbarum L.) stalks, J. Agric. Food Chem., 51, 2003, 6530-6536.) NIST Spectra nist ri

1790.7 (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: 220 C; End time: 50 min; Start time: 3 min; CAS no: 646071; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri

1803 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 10 min; CAS no: 646071; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri

1767.8 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 646071; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Arnoldi, A.; Arnoldi, C.; Baldi, O.; Griffini, A., Flavor components in the Maillard reaction of different amino acids with fructose in cocoa butter-water. Qualitative and quantitative analysis of pyrazines, J. Agric. Food Chem., 36(5), 1988, 988-992.) NIST Spectra nist ri

Retention Index (Linear):

937 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =;10C/min =;45C (5min) =;5C/min =; 250C (10min); CAS no: 646071; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Place, R.B.; Imhof, M.; Teuber, M.; Olivier Bosset, J., Distribution of the volatile (flavour) compounds in Raclette cheese produced with different staphylococci in the smear, Mitt. Lebensmittelunters. Hyg., 94, 2003, 192-211.) NIST Spectra nist ri

949 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 5 0C (0.5 min) -; (1 min) 60 0C (5 min) ^ 4 0C/min -; 250 0C; CAS no: 646071; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Beal, A.D.; Mottram, D.S., Compounds contributing to the characteristic aroma of malted barley, J. Agric. Food Chem., 42(12), 1994, 2880-2884.) NIST Spectra nist ri

1800 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 45 C; End T: 250 C; End time: 12 min; Start time: 1 min; CAS no: 646071; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 15, 2005, 741-758.) NIST Spectra nist ri

1817 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 20C (5min) =; 2C/min =;70C =; 4C/min =; 210C; CAS no: 646071; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 387, 1987, 371-378.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	201.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization:	48.2±6.0 kJ/mol
Flash Point:	97.2±0.0 °C
Index of Refraction:	1.425
Molar Refractivity:	31.4±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.66
ACD/LogD (pH 5.5):	0.67
ACD/BCF (pH 5.5):	1.23
ACD/KOC (pH 5.5):	24.02
ACD/LogD (pH 7.4):	-1.12
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	37 Å²
Polarizability:	12.4±0.5 10^-24cm³
Surface Tension:	31.3±3.0 dyne/cm
Molar Volume:	122.6±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) = 1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 195.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 15.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.352 (Mean VP of Antoine & Grain methods)
 MP (exp database): -33 deg C
 BP (exp database): 200.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5266
 log Kow used: 1.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.70E-006 atm-m3/mole
 Group Method: 1.41E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.022E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.98 (KowWin est)
 Log Kaw used: -4.158 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.138
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7649
 Biowin2 (Non-Linear Model) : 0.8810
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3071 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0657 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5967
 Biowin6 (MITI Non-Linear Model): 0.7512
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7498
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 42.9 Pa (0.322 mm Hg)
 Log Koa (Koawin est ): 6.138
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.99E-008 
 Octanol/air (Koa) model: 3.37E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.52E-006 
 Mackay model : 5.59E-006 
 Octanol/air (Koa) model: 2.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.5154 E-12 cm3/molecule-sec
 Half-Life = 1.939 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.271 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.06E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.314
 Log Koc: 0.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 1.98 (estimated)

 Volatilization from Water:
 Henry LC: 1.41E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 448.6 hours (18.69 days)
 Half-Life from Model Lake : 4985 hours (207.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.31 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.13 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.39 46.5 1000 
 Water 30.5 208 1000 
 Soil 65 416 1000 
 Sediment 0.0957 1.87e+003 0 
 Persistence Time: 286 hr

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4-Methylpentanoic acid C6H12O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Optical Rotation:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Stability:

Toxicity:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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