Results for:
PubChem ID: 7635

2-ethylhexyl Acetate

Mass-Spectra

Compound Details

Synonymous names
2-ethylhexylesterkyselinyoctove
WOYWLLHHWAMFCB-UHFFFAOYSA-N
beta-Ethylhexyl acetate
2-ethvlhexvlacetate
2-octylacetate
2-Ethylhexylester kyseliny octove
Acetic acid alpha-ethylhexyl ester
2-Ethylhexanyl acetate
2-Ethylhexyl ethanoate
2-ETHYLHEXYL ACETATE
AC1L1P7M
Acetic acid 2-ethylhexyl
AC1Q62ZG
ACMC-1BY0L
.beta.-ethylhexyl acetate
P672
KSC489S8T
Acetic Acid 2-Ethylhexyl Ester
NSC8897
2-ethyl-1-hexylacetate
CTK3I9989
A0031
Ethyl hexyl acetate (Related)
2-Ethylhexylester kyseliny octove [Czech]
SCHEMBL146937
Acetic acid .alpha.-ethylhexyl ester
RL00145
Acetic acid, 2-ethylhexyl ester
HSDB 2668
Ethyl(2)-hexyl acetate
FEMA Number 2806
OR274654
CHEMBL1879713
NSC-8897
DTXSID8026694
NSC 8897
2-Ethyl-1-hexanol acetate
AK109395
SBB060584
LP001652
CHEBI:87392
DSSTox_CID_6694
2-Ethyl-1-hexyl acetate
2-Ethylhexyl acetate, >=99%
DSSTox_GSID_26694
2-Ethylhexyl acetate, 99%
ST2416864
CC-10520
ANW-14798
AN-24622
LS-12122
ACN-S002417
MFCD00027249
C-05599
DSSTox_RID_78185
KB-170362
AI3-07924
TR-000714
RTR-000714
ST50410181
I14-5851
AKOS015915370
W-108856
TRA-0199339
BRN 1758321
(+)-2-Ethylhexyl acetate
Tox21_201992
Tox21_303318
103-09-3
WLN: 4Y2 & 1OV1
NCGC00164202-02
NCGC00259541-01
NCGC00257097-01
NCGC00164202-01
MCULE-1515060609
EINECS 256-556-1
EINECS 203-079-1
CAS-103-09-3
12261-98-2
50373-28-9
2eh acetate, 2-ethylhexyl, Octyl acetate, 2-Octylacetate
ACETIC ACID 2-ETHYLHEXYL ESTER,(+)-
4-02-00-00166 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC name2-ethylhexyl acetate
SMILESCCCCC(CC)COC(=O)C
InchiInChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3
FormulaC10H20O2
PubChem ID7635
Molweight172.268
LogP2.95
Atoms32
Bonds31
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-ethylhexyl acetate was estimated as 1.5X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 2-ethylhexyl acetate will volatilize from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 5 hours(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 130 hours(2,SRC). 2-Ethylhexyl acetate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces is expected(SRC). 2-Ethylhexyl acetate is expected to volatilize from dry soil surfaces based on a vapor pressure of 0.23 mm Hg at 25 deg C(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. NY,NY: Hemisphere Pub Corp (1989)
Solubility
VERY SLIGHTLY SOL IN WATER; MISCIBLE WITH ALCOHOL, OILS, & OTHER ORG SOLVENTS
Literature: Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1162
Literature: #SOL IN ETHER, ETHANOL, VERY SLIGHTLY SOLUBLE IN WATER
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-8
Soil Adsorption
The Koc of 2-ethylhexyl acetate is estimated as approximately 2,500(SRC), using an estimated log Kow of 3.74(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 2-ethylhexyl acetate is expected to have slight mobility in soil(SRC).
Literature: (1) Meylan WM, Howard PH; J Pharm Sci 84: 83-92 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.23 mm Hg at 25 deg C /from experimentally derived coefficients/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
FungiTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
FungiTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo