ContaminantDB: PHENETHYL ALCOHOL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:48 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007136

Identification

Common Name

PHENETHYL ALCOHOL

Class

Small Molecule

Description

A primary alcohol that is ethanol substituted by a phenyl group at position 2.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxyethylbenzene	ChEBI
2-PEA	ChEBI
2-PHENYL-ethanol	ChEBI
Benzeneethanol	ChEBI
Benzylmethanol	ChEBI
beta-PEA	ChEBI
beta-Phenethyl alcohol	ChEBI
beta-Phenylethanol	ChEBI
beta-Phenylethyl alcohol	ChEBI
Phenethyl alcohol	ChEBI
Phenylethyl alcohol	ChEBI
b-PEA	Generator
Β-pea	Generator
b-Phenethyl alcohol	Generator
Β-phenethyl alcohol	Generator
b-Phenylethanol	Generator
Β-phenylethanol	Generator
b-Phenylethyl alcohol	Generator
Β-phenylethyl alcohol	Generator
1-Phenyl-2-ethanol	HMDB
2-Phenethanol	HMDB
2-Phenethyl alcohol	HMDB
2-PhenyIethanol	HMDB
2-Phenylethyl alcohol	HMDB
b-Hydroxyethylbenzene	HMDB
Benzeneethanol, 9ci	HMDB
Benzenethanol	HMDB
Benzyl carbinol	HMDB, MeSH
Benzyl ethyl alcohol	HMDB
Benzyl-methanol	HMDB
Benzylcarbinol	HMDB
beta -Hydroxyethylbenzene	HMDB
FEMA 2858	HMDB
Hydroxyethylbenzene	HMDB
Phenethanol	HMDB
Phenethyl alcohol, 8ci, ban	HMDB
Phenyl ethyl alcohol	HMDB
Phenyl-ethanol	HMDB
Phenylethanol	HMDB, MeSH
Phenylethyl alcohol, usan	HMDB
Alcohol, phenylethyl	MeSH, HMDB
Alcohol, phenethyl	MeSH, HMDB
beta Phenylethanol	MeSH, HMDB
2 Phenylethanol	MeSH, HMDB
Carbinol, benzyl	MeSH, HMDB

Chemical Formula

C₈H₁₀O

Average Molecular Mass

122.164 g/mol

Monoisotopic Mass

122.073 g/mol

CAS Registry Number

60-12-8

IUPAC Name

2-phenylethan-1-ol

Traditional Name

phenylethanol

SMILES

OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChI Key

WRMNZCZEMHIOCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

primary alcohol (CHEBI:49000 )
benzenes (CHEBI:49000 )
a small molecule (CPD-7035 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.49	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	15.88	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.63 m³·mol⁻¹	ChemAxon
Polarizability	13.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-850cab93c17d62d7ae48	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-e67375f5607fb09ff117	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-0ea4f78bf9f95dd3e378	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-850cab93c17d62d7ae48	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-e67375f5607fb09ff117	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-0ea4f78bf9f95dd3e378	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-12b145fa925fdbec3da0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0096-9300000000-143aa2e8abc3ff64d203	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-0a4i-4900000000-01a904ef24c032004b01	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-0a4i-3900000000-ddf7f3974789f0591a55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0a4i-2900000000-f5f16d832b17b6c42111	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0a6r-4900000000-798c6ceb60cef825b507	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-056r-9600000000-ab7ba9e5577110cb6606	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-004i-9400000000-f7bfe71e4407e811baac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-004i-9200000000-fdd7461658bdfde8e166	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-004i-9100000000-3ee09fc79fd925fea86a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-004i-9000000000-8ca4cd35ef32af2c5ee6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-004i-9000000000-bc43025005b4fc0228ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0fb9-9000000000-ebfd370a836a01c2e644	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-0ufr-9000000000-8eb5ed3477e91745eb8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-0ufr-9000000000-08b0a4ab5c93b536ece3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, positive	splash10-0udi-9000000000-0016533929cda6a36167	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, positive	splash10-0udi-9000000000-a64c19beae57204777f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0900000000-1568ff280886079d9591	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-e752bbf1c2351ee5aab5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9600000000-a4927b67121bc2c9a1ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3900000000-796d56c2e36ce04910a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-8900000000-3a23c6e7ffa45e886132	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f96-9300000000-5414e7814d2a11171734	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-7900000000-180ad2b2d5ea5abc75fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9300000000-dc57d0e64c13958600db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9000000000-4a2b1f87db1ff5c4e2a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-7900000000-c5bfd86d969527f320b1	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9100000000-2e7748b750dd46a70f69	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum