Results for:
PubChem ID: 8698

Butyl Benzoate

Mass-Spectra

Compound Details

Synonymous names
butylesterkyselinybenzoove
benzoicacidbutylestet
Butylbenzoate
butylbenzoat
anthrapoleaz
Butylester kyseliny benzoove
XSIFPSYPOVKYCO-UHFFFAOYSA-N
BUTYL BENZOATE
Anthrapole AZ
benzoic acid butyl
Marvanol Carrier BB
1-butylbenzoate
AC1Q2XAF
Butyl benzoate, analytical standard
n-Butyl benzoate
Benzoic Acid Butyl Ester
Dai Cari XBN
AC1L1RJ4
Butylester kyseliny benzoove [Czech]
Benzoic acid n-butyl ester
ACMC-1C7KL
Butyl ester of benzoic acid
1TGZ0D0O8I
I989
KSC178O8D
Benzoic acid, butyl ester
SCHEMBL97514
UNII-1TGZ0D0O8I
NSC8474
WLN: 4OVR
B0066
Butyl benzoate, >=98%
CTK0H8781
NE10655
Butyl benzoate, 99%
Hipochem B-3-M
HSDB 2089
NSC 8474
CHEMBL1868953
NSC-8474
OR033953
SBB060566
AK114221
DTXSID8040694
STL453779
A807102
ZINC1586768
LS-36348
KB-75825
DSSTox_GSID_40694
AN-43781
ANW-20162
AJ-27588
CJ-05549
CJ-25308
ZINC01586768
DSSTox_RID_79547
MFCD00009439
ACN-S002076
DSSTox_CID_20694
TR-004900
ST50405186
ST24046263
RTR-004900
AI3-00521
I01-6448
AKOS009028883
J-006874
BRN 1867073
FT-0623301
Z291836066
Tox21_300510
EN300-19222
136-60-7
F8880-4634
NCGC00254500-01
NCGC00163973-02
NCGC00163973-01
MCULE-4166908075
CAS-136-60-7
EINECS 205-252-7
MolPort-001-783-864
4-09-00-00290 (Beilstein Handbook Reference)
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
Molweight178.231
LogP3.3
Atoms27
Bonds27
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Esters

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)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaDinoroseobacter Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaDinoroseobacter Sp.n/an/a