Results for:
PubChem ID: 12101

3-ethylphenol

Mass-Spectra

Compound Details

Synonymous names
HMNKTRSOROOSPP-UHFFFAOYSA-N
meta-Ethylphenol
m-Ethylphenol
3-ETHYLPHENOL
AC1L1YUL
m-Ethyl phenol
AC1Q2TW6
3-ETHYL PHENOL
3-Ethyl-phenol
KSC238O1R
1-Ethyl-3-hydroxybenzene
NSC8873
CHEMBL58052
PubChem10772
ACMC-209myx
SCHEMBL51757
1-Hydroxy-3-ethylbenzene
A8582
E0161
0G9ZK222JX
RP19475
UNII-C27Y543KVA component HMNKTRSOROOSPP-UHFFFAOYSA-N
AS04468
BIDD:ER0180
HSDB 5720
Phenol, m-ethyl-
C14386
UNII-0G9ZK222JX
NSC 8873
NSC-8873
OR022949
STL481945
DTXSID0022480
ZINC1648289
DSSTox_CID_2480
CHEBI:34332
3-Ethylphenol, 99%
SC-27057
ANW-34039
TL8004015
DSSTox_GSID_22480
KB-31678
AN-21981
CJ-05938
CJ-26655
Phenol, 3-ethyl-
AK-76825
AJ-28742
ALBB-026446
MFCD00002311
DSSTox_RID_76600
ZINC01648289
RT-000967
AI3-19938
3-Ethylphenol, PESTANAL(R), analytical standard
LS-179861
KB-203153
ST24042146
DB-030920
I01-7336
AKOS000120810
Q-200377
3-Ethylphenol, technical grade, 80%
FT-0628787
Ambap620-17-7
Benzene, 1-ethyl-3-hydroxy-
Tox21_201623
Tox21_302992
620-17-7
NCGC00259172-01
NCGC00256388-01
NCGC00249086-01
MCULE-6091136568
Phenol, m-ethyl- (8CI)
CAS-620-17-7
EINECS 210-627-3
MolPort-001-791-375
3-Ethylphenol, >=95.0% (GC)
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
Molweight122.167
LogP2.63
Atoms19
Bonds19
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols benzenoids

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber 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
FungiTuber 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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)