Essay, 7 pages (1700 words)

2-acetoxy-3-butanone c6h10o3 structure

Subject: Others

Info

Published: September 23, 2022
Updated: September 23, 2022
Language: English
Downloads: 31

Table of Contents

Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Contents

Retention Index (Linear):

Molecular Formula	C ₆ H ₁₀ O ₃
Average mass	130. 142 Da
Density	1. 0±0. 1 g/cm ³
Boiling Point	163. 4±23. 0 °C at 760 mmHg
Flash Point	56. 6±22. 7 °C
Molar Refractivity	31. 6±0. 3 cm ³
Polarizability	12. 5±0. 5 10 ^-24 cm ³
Surface Tension	28. 9±3. 0 dyne/cm
Molar Volume	128. 6±3. 0 cm ³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

154-155 °CAlfa Aesar

74-75 °C / 20 mm Hg (193. 7316-195. 0446 °C / 760 mmHg)Food and Agriculture Organization of the United Nations1-Methyl-2-oxopropyl acetate

154-155 °CAlfa AesarL06927

169-173 °CFooDBFDB011808

Experimental Flash Point:
66 °CAlfa Aesar
66 °CAlfa Aesar
66 °F (18. 8889 °C)Alfa AesarL06927
Experimental Gravity:
1. 025 g/mLAlfa AesarL06927
Experimental Refraction Index:
1. 412Alfa AesarL06927
1. 41-1. 416Food and Agriculture Organization of the United Nations1-Methyl-2-oxopropyl acetate

Miscellaneous

Appearance:
colourless to slightly yellow liquidFood and Agriculture Organization of the United Nations1-Methyl-2-oxopropyl acetate

Safety:

23-26-37Alfa AesarL06927

36/38Alfa AesarL06927

H315-H319Alfa AesarL06927

IRRITANTAlfa AesarL06927

P280-P305+P351+P338-P362-P321-P332+P313-P337+P313Alfa AesarL06927

WarningAlfa AesarL06927

WARNING: Irritates skin and eyesAlfa AesarL06927

Gas Chromatography

Retention Index (Kovats):
857 (estimated with error: 89)NIST Spectramainlib_352267

Retention Index (Normal Alkane):

857 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 4906245; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0. 4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.)NIST Spectranist ri

852 (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: 50 C; End T: 240 C; Start time: 3 min; CAS no: 4906245; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.)NIST Spectranist ri

856 (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: 50 C; End T: 240 C; Start time: 3 min; CAS no: 4906245; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062., 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: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 4906245; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 39(9), 1991, 1631-1635.)NIST Spectranist ri

855 (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: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 4906245; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 39(9), 1991, 1631-1635.)NIST Spectranist ri

1378 (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: 220 C; End time: 10 min; Start time: 10 min; CAS no: 4906245; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y., Analysis of aromatic volatile compounds in ‘ Miyabi’ melon (Cucumis melo L.) using the Porapak Q column, J. Jpn. Soc. Hortic. Sci., 71(4), 2002, 517-525.)NIST Spectranist ri

Retention Index (Linear):

1389 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 4906245; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Aubert C.; Pitrat M., Volatile compounds in the skin and pulp of Queen Anne’s pocket melon, J. Agric. Food Chem., 54, 2006, 8177-8182., Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; Start time: 2 min; CAS no: 4906245; Active phase: DB-FFAP; Carrier gas: H2; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Charles, M.; Martin, B.; Ginies, C.; Etievant, P.; Coste, G.; Guichard, E., Potent aroma compounds of two red wine vinegars, J. Agric. Food Chem., 48, 2000, 70-77.)NIST Spectranist ri

1377 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 4906245; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 40(4), 1992, 599-603.)NIST Spectranist ri

1358 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 4906245; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.)NIST Spectranist ri

1361 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 4906245; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.)NIST Spectranist ri

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

Density:	1. 0±0. 1 g/cm ³
Boiling Point:	163. 4±23. 0 °C at 760 mmHg
Vapour Pressure:	2. 1±0. 3 mmHg at 25°C
Enthalpy of Vaporization:	40. 0±3. 0 kJ/mol
Flash Point:	56. 6±22. 7 °C
Index of Refraction:	1. 406
Molar Refractivity:	31. 6±0. 3 cm ³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	0. 68
ACD/LogD (pH 5. 5):	0. 26
ACD/BCF (pH 5. 5):	1. 00
ACD/KOC (pH 5. 5):	33. 10
ACD/LogD (pH 7. 4):	0. 26
ACD/BCF (pH 7. 4):	1. 00
ACD/KOC (pH 7. 4):	33. 10
Polar Surface Area:	43 Å ²
Polarizability:	12. 5±0. 5 10 ^-24 cm ³
Surface Tension:	28. 9±3. 0 dyne/cm
Molar Volume:	128. 6±3. 0 cm ³

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

 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 0. 22Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 156. 08 (Adapted Stein & Brown method)Melting Pt (deg C): -30. 52 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 3. 02 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 5. 921e+004log Kow used: 0. 22 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 3. 1895e+005 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: EstersHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 11E-006 atm-m3/moleGroup Method: IncompleteHenrys LC [VP/WSol estimate using EPI values]: 8. 734E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 0. 22 (KowWin est)Log Kaw used: -4. 343 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 4. 563Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 8666Biowin2 (Non-Linear Model) : 0. 9917Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3. 0293 (weeks )Biowin4 (Primary Survey Model) : 3. 8667 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 7370Biowin6 (MITI Non-Linear Model): 0. 8815Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 2115Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 367 Pa (2. 75 mm Hg)Log Koa (Koawin est ): 4. 563Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8. 18E-009 Octanol/air (Koa) model: 8. 97E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 96E-007 Mackay model : 6. 55E-007 Octanol/air (Koa) model: 7. 18E-007 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3. 0026 E-12 cm3/molecule-secHalf-Life = 3. 562 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 42. 747 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 4. 75E-007 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1. 634Log Koc: 0. 213 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Total Kb for pH > 8 at 25 deg C : 9. 082E-002 L/mol-secKb Half-Life at pH 8: 88. 325 days Kb Half-Life at pH 7: 2. 418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 0. 500 (BCF = 3. 162)log Kow used: 0. 22 (estimated)Volatilization from Water: Henry LC: 1. 11E-006 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 602. 9 hours (25. 12 days)Half-Life from Model Lake : 6673 hours (278 days)Removal In Wastewater Treatment: Total removal: 1. 92 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 76 percentTotal to Air: 0. 06 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 4. 58 85. 5 1000 Water 44. 5 360 1000 Soil 50. 8 720 1000 Sediment 0. 0828 3. 24e+003 0 Persistence Time: 382 hr

Click to predict properties on the Chemicalize site

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):