Results for:
PubChem ID: 12101

3-ethylphenol

Mass-Spectra

Compound Details

Synonymous names
3-ETHYLPHENOL
620-17-7
m-Ethylphenol
Phenol, 3-ethyl-
Phenol, m-ethyl-
1-Ethyl-3-hydroxybenzene
1-Hydroxy-3-ethylbenzene
meta-Ethylphenol
3-Ethyl-phenol
3-ETHYL PHENOL
MFCD00002311
0G9ZK222JX
DTXSID0022480
CHEBI:34332
NSC-8873
3-Ethylphenol 100 microg/mL in Methanol
DTXCID402480
CAS-620-17-7
Benzene, 1-ethyl-3-hydroxy-
HSDB 5720
NSC 8873
EINECS 210-627-3
UNII-0G9ZK222JX
AI3-19938
m-Ethyl phenol
Isobutylsalicylate
3-Ethylphenol, 99%
ETHYLPHENOL, 3-
SCHEMBL51757
3-ETHYLPHENOL [HSDB]
BIDD:ER0180
CHEMBL58052
NSC8873
Tox21_201623
Tox21_302992
STL481945
3-Ethylphenol, >=95.0% (GC)
3-Ethylphenol, technical grade, 80%
AKOS000120810
MCULE-6091136568
NCGC00249086-01
NCGC00256388-01
NCGC00259172-01
LS-09015
SY026494
DB-030920
A8582
E0161
NS00010664
EN300-20883
D78431
3-Ethylphenol, PESTANAL(R), analytical standard
Q-200377
Q4634135
InChI=1/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H
Microorganism:

Yes

IUPAC name3-ethylphenol
SMILESCCC1=CC(=CC=C1)O
InchiInChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
FormulaC8H10O
PubChem ID12101
Molweight122.16
LogP2.4
Atoms9
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds phenols benzenoids
CHEBI-ID34332
Supernatural-IDSN0129668

mVOC Specific Details

Boiling Point
DegreeReference
218.4 DEG C @ 760 MM HGLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 75th ed. Boca Raton, Fl: CRC Press Inc., 1994-1995., p. 3-256
Volatilization
The Henry's Law constant for 3-ethylphenol is estimated as 1.1X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 3-ethylphenol 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 37 days(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 274 days(2,SRC). 3-Ethylphenol's values for vapor pressure(4) and Henry's Law constant(1,SRC) indicate that volatilization from dry and moist soil surfaces is possible, but not likely to be a major fate process for this compound(SRC).
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) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985) (4) Biddiscombe DP et al; J Chem Soc. pp. 5764-8 (1963)
Solubility
SLIGHTLY SOLUBLE IN WATER, CHLOROFORM; VERY SOLUBLE IN ALCOHOL, ETHER
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 75th ed. Boca Raton, Fl: CRC Press Inc., 1994-1995., p. 3-256
Soil Adsorption
The Koc of 3-ethylphenol is estimated as approximately 480(SRC), using a measured log Kow of 2.40(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 3-ethylphenol has moderate mobility in soil(SRC).
Literature: (1) Hansch C, Leo AJ; Pomona College Medicinal Chemistry Project. Claremont, CA. Log P Database (1987) (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
0.05 mm Hg at 25 deg CBiddiscombe DP et al; J Chem Soc 5764-8 (1963)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLactobacillus PlantarumNAYang et al. 2022
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no