ContaminantDB: alpha-Methylbenzyl alcohol

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:28:29 UTC

Update Date

2016-11-09 01:15:23 UTC

Accession Number

CHEM016350

Identification

Common Name

alpha-Methylbenzyl alcohol

Class

Small Molecule

Description

An aromatic alcohol that is ethanol substituted by a phenyl group at position 1.

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(1-Hydroxyethyl)benzene	ChEBI
1-Phenethyl alcohol	ChEBI
alpha-Methylbenzenemethanol	ChEBI
alpha-Methylbenzyl alcohol	ChEBI
alpha-Phenylethanol	ChEBI
alpha-Phenylethyl alcohol	ChEBI
Methylphenyl carbinol	ChEBI
Styrallyl alcohol	ChEBI
a-Methylbenzenemethanol	Generator
Α-methylbenzenemethanol	Generator
a-Methylbenzyl alcohol	Generator
Α-methylbenzyl alcohol	Generator
a-Phenylethanol	Generator
Α-phenylethanol	Generator
a-Phenylethyl alcohol	Generator
Α-phenylethyl alcohol	Generator
alpha-Hydroxyethylbenzene	MeSH
(1)-alpha-Methylbenzyl alcohol	HMDB
1-(Phenylethyl) alcohol	HMDB
1-Phenyl ethyl alcohol	HMDB
1-Phenyl-1-hydroxyethane	HMDB
1-Phenyl-ethanol	HMDB
1-Phenylethan-1-ol	HMDB
1-Phenylethyl alcohol	HMDB
a-Hydroxyethylbenzene	HMDB
a-Methylbenzenemethanol, 9ci	HMDB
a-Methylbenzyl alcohol, 8ci	HMDB
Alcohol methyl benzylic	HMDB
alpha	HMDB
alpha-Methyl-benzenemethanol	HMDB
alpha-Methyl-benzmethanol	HMDB
alpha-Methyl-benzyl alcohol	HMDB
alpha-Phenethyl alcohol	HMDB
FEMA 2685	HMDB
Methyl phenyl carbinol	HMDB
Methyl phenyl methanol	HMDB
Methylphenyl-methanol	HMDB
Methylphenylcarbinol	HMDB
Phenethyl alcohol	HMDB
Phenylmethylcarbinol	HMDB
Sec-phenethyl alcohol	HMDB
Styralyl alcohol	HMDB
Styrene alcohol	HMDB

Chemical Formula

C₈H₁₀O

Average Molecular Mass

122.164 g/mol

Monoisotopic Mass

122.073 g/mol

CAS Registry Number

98-85-1

IUPAC Name

1-phenylethan-1-ol

Traditional Name

α-phenethyl alcohol

SMILES

CC(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

InChI Key

WAPNOHKVXSQRPX-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic alcohol (CHEBI:669 )
a small molecule (S-1-PHENYLETHANOL )

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	15.5 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.62	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	-2.9	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	1	ChemAxon
Refractivity	37.29 m³·mol⁻¹	ChemAxon
Polarizability	13.71 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)	splash10-056r-9500000000-61e44f8631f9ac4d265a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9400000000-b83cdc9f65e611917295	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-1900000000-6de6e3f021818bb4a47f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-b5c36588b8f2c5158683	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9400000000-d6ce79b82cb4236f5801	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9700000000-b55daadb4b176fb12df9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9500000000-61e44f8631f9ac4d265a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9400000000-b83cdc9f65e611917295	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-1900000000-6de6e3f021818bb4a47f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-b5c36588b8f2c5158683	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9400000000-d6ce79b82cb4236f5801	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9700000000-b55daadb4b176fb12df9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9600000000-2914e0877ced1b63953d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9600000000-66205c1c561bfa638bc3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0900000000-9b964cda9dfbb0d59f13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-1900000000-0234328259b5d24b6dbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9800000000-b65c752ec10f46dd9b9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0900000000-9b964cda9dfbb0d59f13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-1900000000-0234328259b5d24b6dbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9800000000-b65c752ec10f46dd9b9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-1e77ebe5391c7b264188	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2900000000-a2551006930c972b4024	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-d958a0f5648eeef0f626	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-bd9988fce4fec04143b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3900000000-99dd5a2d2d2bf4909655	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-550933ff555b1ad6b4c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9300000000-ca6fbe6147a504374917	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-f423950f9f1e414fcd3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-3544ba23b1f11a0d0624	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum