Results for:
PubChem ID: 8698

Butyl Benzoate

Mass-Spectra

Compound Details

Synonymous names
BUTYL BENZOATE
136-60-7
n-Butyl benzoate
Benzoic acid, butyl ester
Anthrapole AZ
Benzoic Acid Butyl Ester
Dai Cari XBN
Benzoic acid n-butyl ester
Butylester kyseliny benzoove
NSC 8474
1TGZ0D0O8I
DTXSID8040694
NSC-8474
HSDB 2089
Butylester kyseliny benzoove [Czech]
EINECS 205-252-7
UNII-1TGZ0D0O8I
Butyl ester of benzoic acid
BRN 1867073
AI3-00521
n_butyl benzoate
4-butyl benzoate
Hipochem B-3-M
Marvanol Carrier BB
MFCD00009439
Butyl benzoate, 99%
benzoic acid-butyl ester
benzoic acid n_butyl ester
Butyl benzoate, >=98%
WLN: 4OVR
SCHEMBL97514
4-09-00-00290 (Beilstein Handbook Reference)
BUTYL BENZOATE [HSDB]
BUTYL BENZOATE [INCI]
N-BUTYL BENZOATE [MI]
CHEMBL1868953
DTXCID6020694
NSC8474
CHEBI:156070
Butyl benzoate, analytical standard
Tox21_300510
STL453779
AKOS009028883
MCULE-4166908075
NCGC00163973-01
NCGC00163973-02
NCGC00254500-01
CAS-136-60-7
LS-13962
B0066
NS00012027
EN300-19222
F71163
A807102
Q818506
J-006874
F8880-4634
Z104473208
Benzoic acid n-butyl ester; Butyl benzoate; Chemcryl C 101N; IP Carrier N 20; NSC 8474; n-Butyl benzoate
Microorganism:

Yes

IUPAC namebutyl benzoate
SMILESCCCCOC(=O)C1=CC=CC=C1
InchiInChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
FormulaC11H14O2
PubChem ID8698
Molweight178.23
LogP3.8
Atoms13
Bonds5
H-bond Acceptor2
H-bond Donor0
Chemical Classificationbenzenoids esters aromatic compounds
CHEBI-ID156070
Supernatural-IDSN0438767

mVOC Specific Details

Boiling Point
DegreeReference
250 DEG CBudavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 238
Volatilization
Based upon a water solubility of 59 mg/L(1) and an extrapolated vapor pressure of 0.01 mm Hg at 25 deg C(2), the Henry's Law constant for butyl benzoate can be estimated to be 3.97X10-5 atm cu m/mole; a Henry's Law constant of this magnitude indicates that volatilization from environmental waters is possible, but should not be rapid(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 33 hours(3,SRC). Volatilization half-life from an model environmental pond (2 meters deep) can be estimated to be about 20 days(4,SRC).
Literature: (1) Haas JM et al; Amer Dyestuff Reporter 64: 34, 36, 49 (1975) (2) Katayama H; J Chem Eng Data 33: 75-7 (1988) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington, DC: Amer Chem Soc pp. 15-15 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)
Solubility
PRACTICALLY INSOL IN WATER
Literature: Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 238
Literature: #SOL IN ALCOHOL, ETHER AND ACETONE
Literature: Lide, D.R. (ed). CRC Handbook of Chemistry and Physics. 72nd ed. Boca Raton, FL: CRC Press, 1991-1992., p. 3-98
Literature: #MISCIBLE WITH OILS AND HYDROCARBONS
Literature: Browning, E. Toxicity and Metabolism of Industrial Solvents. New York: American Elsevier, 1965., p. 590
Literature: #Water solubility of 59 mg/l.
Literature: Haas JM et al; Amer Dyestuff Reporter 64: 34, 36, 49 (1975)
Soil Adsorption
A Koc of 125 was experimentally determined for butyl benzoate(1); this Koc value indicates high soil mobility(2).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.01 mm Hg at 25 deg C.Katayama H; J Chem Eng Data 33: 75-7 (1988)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaDinoroseobacter Sp.n/aNASchulz and Dickschat 2007
ProkaryotaDinoroseobacter Shibaen/aNADickschat et al. 2005_4
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaDinoroseobacter Sp.n/an/ano
ProkaryotaDinoroseobacter Shibaen/an/ano