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Benzyl acetate is an organic compound with the molecular formula C 9H 10O 2. It is the ester formed by condensation of benzyl alcohol and acetic acid.
Benzyl acetate is found naturally in many flowers. It is the primary constituent of the essential oils from the flowers jasmine, ylang-ylang and tobira. It has pleasant sweet aroma reminiscent of jasmine. Consequently, it is used widely in perfumery and cosmetics for its aroma and in flavorings to impart apple and pear flavors.
It is one of many compounds that is attractive to males of various species of orchid bees, who apparently gather the chemical to synthesize pheromones; it is commonly used as bait to attract and collect these bees for study.
Benzyl acetate is also used as a solvent in plastics and resin, cellulose acetate, nitrate, oils, lacquers, polishes and inks.
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This book takes the reader on a fascinating fragrant journey around the world to some of the exciting places the author has visited during his 30 years of olfactory research. Following an introductory section to the world of natural scents, including their biological meaning and history, the fragrance and flavor chemist, Roman Kaiser, who is renowned for his 'headspace' analytical technique, revisits some memorable scents.
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Benzyl acetate
Acétate de benzyle
acetic acid, phenylmethyl ester
Benzylacetat
(acetoxymethyl)benzene
140-11-4
[RN]
1-Pentanamine, N-(2-methylbutyl)-
205-399-7
[EINECS/ELINCS]
ACETATO DE BENCILO
Acetic acid benzyl ester
More...
Acetic acid benzylester
Acetic acid phenylmethyl ester
alpha-acetoxytoluene
Benzyl acetate + glycine combination
Benzyl ethanoate
Benzylacetate
benzylacetone
N-(2-Methylbutyl)-1-pentanamine
phenylmethyl acetate.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
LogP: |
ACD/LogP:
1.93
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
1.93
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ACD/LogD (pH 7.4): |
1.93
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ACD/BCF (pH 5.5): |
17.22
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ACD/BCF (pH 7.4): |
17.22
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ACD/KOC (pH 5.5): |
266.91
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ACD/KOC (pH 7.4): |
266.91
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#H bond acceptors: |
2
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#H bond donors: |
0
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#Freely Rotating Bonds: |
3
|
Polar Surface Area: |
26.3
Å2
|
Index of Refraction: |
1.505
|
Molar Refractivity: |
42.2
cm3
|
Molar Volume: |
142.2
cm3
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Polarizability: |
16.73
10-24cm3
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Surface Tension: |
35.9
dyne/cm
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Density: |
1.055
g/cm3
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Flash Point: |
102.2
°C
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Enthalpy of Vaporization: |
44.98
kJ/mol
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Boiling Point: |
213.5
°C at 760 mmHg
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Vapour Pressure: |
0.164
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.08
Log Kow (Exper. database match) = 1.96
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.187 (Mean VP of Antoine & Grain methods)
MP (exp database): -51.3 deg C
BP (exp database): 213 deg C
VP (exp database): 1.77E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1605
log Kow used: 1.96 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3100 mg/L (25 deg C)
Exper. Ref: CHEM INSPECT TEST INST (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 839.48 mg/L
Wat Sol (Exper. database match) = 3100.00
Exper. Ref: CHEM INSPECT TEST INST (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.42E-005 atm-m3/mole
Group Method: 1.51E-006 atm-m3/mole
Exper Database: 1.13E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.302E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (exp database)
Log Kaw used: -3.335 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.295
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9783
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0295 (weeks )
Biowin4 (Primary Survey Model) : 3.8649 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5949
Biowin6 (MITI Non-Linear Model): 0.7562
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6621
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): 23.6 Pa (0.177 mm Hg)
Log Koa (Koawin est ): 5.295
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27E-007
Octanol/air (Koa) model: 4.84E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.59E-006
Mackay model : 1.02E-005
Octanol/air (Koa) model: 3.87E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.3816 E-12 cm3/molecule-sec
Half-Life = 1.676 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.113 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 7.38E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 133.7
Log Koc: 2.126
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec
Kb Half-Life at pH 8: 19.824 days
Kb Half-Life at pH 7: 198.236 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.809 (BCF = 6.445)
log Kow used: 1.96 (expkow database)
Volatilization from Water:
Henry LC: 1.13E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 64.75 hours (2.698 days)
Half-Life from Model Lake : 809.1 hours (33.71 days)
Removal In Wastewater Treatment:
Total removal: 2.83 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.10 percent
Total to Air: 0.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.2 40.2 1000
Water 31.6 360 1000
Soil 65.1 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 413 hr
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