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Isoprenyl acetate C7H12O2 structure – Flashcards

Flashcard maker : Daniel Jimmerson

Contents

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

Molecular Formula	C₇H₁₂O₂
Average mass	128.169 Da
Density	0.9±0.1 g/cm³
Boiling Point	147.3±19.0 °C at 760 mmHg
Flash Point	56.8±19.9 °C
Molar Refractivity	35.8±0.3 cm³
Polarizability	14.2±0.5 10^-24cm³
Surface Tension	25.6±3.0 dyne/cm
Molar Volume	142.5±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  151-152 °C Food and Agriculture Organization of the United Nations 3-Methyl-3-butenyl acetate
- Experimental Refraction Index:
  
  1.418-1.426 Food and Agriculture Organization of the United Nations 3-Methyl-3-butenyl acetate
Miscellaneous
- Appearance:
  
  Clear colourless to slightly yellow liquid; fruity aroma Food and Agriculture Organization of the United Nations 3-Methyl-3-butenyl acetate

Gas Chromatography

Retention Index (Kovats):

852 (estimated with error: 47) NIST Spectra mainlib_352291

Retention Index (Normal Alkane):

862 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 5205072; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri

864 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 5205072; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri

881 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 5205072; Active phase: ZB-5; Data type: Normal alkane RI; Authors: Kubota T.; Dorea H.S.; de Lima Nogueira P.C., Constituintes volateis dos frutos de Hancornia speciosa (Apocynaceae), 2006.) NIST Spectra nist ri

1180 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 35 0C (1 min) ^ 2/9 0C/min -> 100 0C ^ 8 0C/min -> 200 0C (5 min); CAS no: 5205072; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Rowan, D.D.; Hunt, M.B.; Dimouro A.; Alspach P.A.; Weskett R.; Volz, R.K.; Gardiner, S.E.; Chagne, D., Profiling fruit volatiles in the progeny of a “Royal Gala” x “Granny Smith” apple (Malus x domestica) cross, J. Agr. Food Chem., 57, 2009, 7953-7961.) NIST Spectra nist ri

1190 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; End time: 25 min; Start time: 4 min; CAS no: 5205072; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Buttery, R.G.; Teranishi, R.; Flath, R.A.; Guntert, M., Identification of additional pineapple volatiles, J. Agric. Food Chem., 39(10), 1991, 1848-1851.) NIST Spectra nist ri

Retention Index (Linear):

856 (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: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 5205072; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri

883.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 5205072; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

881 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =;4C/min =;220C=;20C/min =;280C; CAS no: 5205072; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sampaio, T.S.; Nogueira, P.C.L., Volatile components of mangaba fruit (Hancornia speciosa Gomes) at three stages of maturity, Food Chem., 95, 2006, 606-610.) NIST Spectra nist ri

872 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 250 C; CAS no: 5205072; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Rodriguez-Burruezo, A.; Kollmannsberger, H.; Prohens, J.; Nitz, S.; Nuez, F., Analysis of the volatile aroma constituents of parental and hybrid clones of pepino (Solanum muricatum), J. Agric. Food Chem., 52, 2004, 5663-5669.) NIST Spectra nist ri

879 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (5min) =; 2C/min =; 200C =; 5C/min =; 250C (15min); CAS no: 5205072; Active phase: DB-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds, Food Chem., 74, 2001, 209-216.) NIST Spectra nist ri

878 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; End time: 30 min; CAS no: 5205072; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Vahirua-Lechat, I.; Menut, C.; Roig, B.; Bessiere, J.M.; Lamaty, G., Isoprene related esters, significant components of Pandanus tectorius, Phytochemistry, 43(6), 1996, 1277-1279.) NIST Spectra nist ri

1182 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 5205072; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) 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:	147.3±19.0 °C at 760 mmHg
Vapour Pressure:	4.5±0.3 mmHg at 25°C
Enthalpy of Vaporization:	38.4±3.0 kJ/mol
Flash Point:	56.8±19.9 °C
Index of Refraction:	1.417
Molar Refractivity:	35.8±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	1.91
ACD/LogD (pH 5.5):	1.90
ACD/BCF (pH 5.5):	16.38
ACD/KOC (pH 5.5):	257.49
ACD/LogD (pH 7.4):	1.90
ACD/BCF (pH 7.4):	16.38
ACD/KOC (pH 7.4):	257.49
Polar Surface Area:	26 Å²
Polarizability:	14.2±0.5 10^-24cm³
Surface Tension:	25.6±3.0 dyne/cm
Molar Volume:	142.5±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) = 2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 140.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.18 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1104
 log Kow used: 2.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2358.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.79E-004 atm-m3/mole
 Group Method: 1.47E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.440E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.26 (KowWin est)
 Log Kaw used: -1.708 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.968
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8607
 Biowin2 (Non-Linear Model) : 0.9949
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0561 (weeks )
 Biowin4 (Primary Survey Model) : 3.8918 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7866
 Biowin6 (MITI Non-Linear Model): 0.9026
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7537
 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): 757 Pa (5.68 mm Hg)
 Log Koa (Koawin est ): 3.968
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.96E-009 
 Octanol/air (Koa) model: 2.28E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.43E-007 
 Mackay model : 3.17E-007 
 Octanol/air (Koa) model: 1.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 54.5651 E-12 cm3/molecule-sec
 Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.352 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 2.3E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.24
 Log Koc: 1.508 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec
 Kb Half-Life at pH 8: 66.387 days 
 Kb Half-Life at pH 7: 1.818 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.038 (BCF = 10.92)
 log Kow used: 2.26 (estimated)

 Volatilization from Water:
 Henry LC: 0.000147 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.664 hours
 Half-Life from Model Lake : 156.7 hours (6.53 days)

 Removal In Wastewater Treatment:
 Total removal: 9.20 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.35 percent
 Total to Air: 6.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.784 3.9 1000 
 Water 27.9 360 1000 
 Soil 71.2 720 1000 
 Sediment 0.136 3.24e+003 0 
 Persistence Time: 336 hr

Click to predict properties on the Chemicalize site

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Isoprenyl acetate C7H12O2 structure – Flashcards

Experimental Boiling Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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