Results for:
PubChem ID: 7635

2-ethylhexyl Acetate

Mass-Spectra

Compound Details

Synonymous names
2-ETHYLHEXYL ACETATE
103-09-3
Acetic acid, 2-ethylhexyl ester
2-Ethyl-1-hexanol acetate
2-Ethyl-1-hexyl acetate
2-Ethylhexyl ethanoate
2-Ethylhexanyl acetate
ethylhexyl acetate
Acetic Acid 2-Ethylhexyl Ester
2-Ethylhexylester kyseliny octove
.beta.-ethylhexyl acetate
NSC 8897
2C7K8OA8SB
1219802-70-6
DTXSID8026694
CHEBI:87392
2-ETHYLHEXYL-D17 ACETATE
NSC-8897
DTXCID106694
beta-Ethylhexyl acetate
FEMA Number 2806
Acetic acid alpha-ethylhexyl ester
2EH Acetate
CAS-103-09-3
HSDB 2668
EINECS 203-079-1
UNII-2C7K8OA8SB
BRN 1758321
2-Ethylhexylester kyseliny octove [Czech]
AI3-07924
Ethyl(2)-hexyl acetate
EC 203-079-1
OCTYL ACETATE [MI]
2-Ethylhexyl acetate, 99%
4-02-00-00166 (Beilstein Handbook Reference)
SCHEMBL146937
Acetic acid-2-ethylhexyl ester
2-Ethylhexyl acetate, >=99%
CHEMBL1879713
ETHYLHEXYL ACETATE [INCI]
NSC8897
WLN: 4Y2 & 1OV1
(+/-)-ETHYLHEXYL ACETATE
2-ETHYLHEXYL ACETATE [HSDB]
Tox21_201992
Tox21_303318
Acetic acid .alpha.-ethylhexyl ester
MFCD00027249
AKOS015915370
ETHYLHEXYL ACETATE, (+/-)-
CS-W016020
MCULE-1515060609
1-HEXANOL, 2-ETHYL-, ACETATE
NCGC00164202-01
NCGC00164202-02
NCGC00257097-01
NCGC00259541-01
BS-14180
DB-040415
A0031
NS00006194
A800676
Q5656537
W-108856
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
Molweight172.26
LogP3.2
Atoms12
Bonds7
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID87392
Supernatural-IDSN0416101

mVOC Specific Details

Boiling Point
DegreeReference
199 °C peer reviewed
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.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANABazemore et al. 2012
EukaryotaXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al. 2016
EukaryotaTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al. 2012
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
Saccharomyces CerevisiaeQin et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusSDA + ElastinTD/GC-MSno
EukaryotaAspergillus FumigatusSDA + BSATD/GC-MSno
EukaryotaXylaria Sp.PDA mediumSPME-GC/MSyes
EukaryotaTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
Saccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno