Livestock Metabolome Database: Showing metabocard for 1-Phenylethanol (LMDB00686)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:26 UTC

Update Date

2016-07-20 21:02:44 UTC

Lmdb

LMDB00686

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Phenylethanol

Description

1-Phenylethanol, also known as styrallyl alcohol, 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. 1-Phenylethanol is a sweet, acetophenone, and fresh tasting compound. 1-Phenylethanol has been detected, but not quantified in, several different foods, such as green onion, alcoholic beverages, cocoa and cocoa products, red onion, and herbal tea. This could make 1-phenylethanol a potential biomarker for the consumption of these foods. 1-Phenylethanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-Phenylethanol.

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 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 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	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

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Feces
Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Feces	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details