ChemFOnt: Showing chemical card for beta-Phenethyl alcohol (CFc000334135)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:58 UTC

Chemfont ID

CFc000334135

Molecule Identification

Common Name

beta-Phenethyl alcohol

Definition

(±)-1-phenylethanol, also known as alpha-methylbenzyl alcohol or methylphenyl carbinol, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene (±)-1-phenylethanol is soluble (in water) and a very weakly acidic compound (based on its pKa). (±)-1-phenylethanol can be found primarily in feces and saliva. Within the cell, (±)-1-phenylethanol is primarily located in the cytoplasm. It can also be found in the extracellular space.

Structure

MOL SDF PDB SMILES InChI

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 Weight

122.1644

Monoisotopic Molecular Weight

122.073164942

IUPAC Name

1-phenylethan-1-ol

Traditional Name

α-phenethyl alcohol

CAS Registry Number

98-85-1

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 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0032619)

Food

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)

Process

Not Available

Role

Not Available

Physical Properties

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon