Bovine Metabolome Database: Showing metabocard for Benzyl alcohol (BMDB0003119)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:02:48 UTC

Update Date

2020-04-22 15:11:43 UTC

BMDB ID

BMDB0003119

Secondary Accession Numbers

BMDB03119

Metabolite Identification

Common Name

Benzyl alcohol

Description

Benzyl alcohol, also known as alpha-toluenol or aromatic alcohol, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. Benzyl alcohol exists in all living species, ranging from bacteria to plants to humans. Based on a literature review a significant number of articles have been published on Benzyl alcohol.

Structure

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

Synonyms

Value	Source
(Hydroxymethyl)benzene	ChEBI
Alcoholum benzylicum	ChEBI
Alcool benzylique	ChEBI
alpha-Hydroxytoluene	ChEBI
alpha-Toluenol	ChEBI
Aromatic alcohol	ChEBI
Benzenecarbinol	ChEBI
Benzenemethanol	ChEBI
Benzylalkohol	ChEBI
Benzylic alcohol	ChEBI
Hydroxymethylbenzene	ChEBI
Phenylcarbinol	ChEBI
Phenylmethanol	ChEBI
Phenylmethyl alcohol	ChEBI
Ulesfia	Kegg
a-Hydroxytoluene	Generator
Α-hydroxytoluene	Generator
a-Toluenol	Generator
Α-toluenol	Generator
Alcohol, benzyl	MeSH
.alpha.-hydroxytoluene	HMDB
.alpha.-toluenol	HMDB
Aromatic primary alcohol	HMDB
Bentalol	HMDB
Benzal alcohol	HMDB
Benzenmethanol	HMDB
Benzoyl alcohol	HMDB
Benzyl alkohol	HMDB
Benzyl-alcohol	HMDB
BenzylAlcohol	HMDB
Benzylicum	HMDB
Caswell no. 081F	HMDB
Enzylalcohol	HMDB
Euxyl K 100	HMDB
Hydroxytoluene	HMDB
Itch-X	HMDB
MBN	HMDB
Methanol benzene	HMDB
Phenolcarbinol	HMDB
Phenylcarbinolum	HMDB
Sunmorl BK 20	HMDB
TB 13g	HMDB
Benzyl alcohol	HMDB
Benzylalcohol	HMDB

Chemical Formula

C₇H₈O

Average Molecular Weight

108.1378

Monoisotopic Molecular Weight

108.057514878

IUPAC Name

phenylmethanol

Traditional Name

benzyl alcohol

CAS Registry Number

100-51-6

SMILES

OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChI Key

WVDDGKGOMKODPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Benzyl alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzyl alcohols (CHEBI:17987 )
an aromatic compound (BENZYL-ALCOHOL )

Ontology

Status

Expected but not Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-15.2 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	42.9 mg/mL at 25 °C	Not Available
LogP	1.1	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	1.07	ALOGPS
logP	1.21	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	15.02	ChemAxon
pKa (Strongest Basic)	-2.8	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	32.87 m³·mol⁻¹	ChemAxon
Polarizability	11.89 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
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-00ko-6900000000-a9d668ecd37a1579a6fe	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9400000000-77cec715500da9c57a84	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9400000000-8dc38068387df3fa06aa	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9300000000-fb124b56257906cce9f1	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9400000000-7a77e67486ae3b2dd855	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-056r-9400000000-dd0878988e7c2d9a5431	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00ko-6900000000-a9d668ecd37a1579a6fe	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-8900000000-c256b0b7a0755f08ac64	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9200000000-a9f7c0f39c81d478c0d4	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9300000000-e1cfa5e819f61adf9df2	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)	splash10-0a4i-9500000000-2a82c3dd7c6871f61c34	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)	splash10-0006-9000000000-ad1762d5292c30b29bbd	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)	splash10-0006-9000000000-3c8d4c630cf42e3bfd3f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-056r-9400000000-c4dcb2148958f946cd01	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-056r-9400000000-e17e577dbe4546313a91	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-01-SG-2) , Positive	splash10-056r-9300000000-fb124b56257906cce9f1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-056r-9400000000-47b3605316c57e02b84f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-056r-9400000000-dd0878988e7c2d9a5431	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-3900000000-4d1bf15f6cf8f65bf0a6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-1900000000-866ce230a3fc1ead8353	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-3a71c23796a048eb999c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-40737e7bdf548d714249	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9100000000-23e82914cfa9372ecafc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-17f95f5a398b5850abb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-7900000000-733d283e0916e755a736	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-d0c6e5fc39516ee594b4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-d0618c117a092a2f7241	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-b65b57d5b2389beaf5f2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-a2b78129c0731eee69f4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9200000000-72dc044d901c3dfcec51	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-fc58e0949de9ca4842ff	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-fc58e0949de9ca4842ff	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-056r-9400000000-a8f1fd78fa3f8781f296	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0003119

DrugBank ID

DB06770

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Benzyl_Alcohol

METLIN ID

Not Available

PubChem Compound

244

PDB ID

Not Available

ChEBI ID

17987

References

Synthesis Reference

Xu, Hua-Long; Huang, Jing-Jing; Yang, Xin-Yan; Du, Jun-Ming; Shen, Jiang; Shen, Wei. Consecutive hydrogenation of methyl benzoate to non-chloride benzyl alcohol over K-MnO/g-Al2O3 and Cu/SiO2 catalysts. Huaxue Xuebao (2006), 64(16), 1615-1621.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Benzyl alcohol (BMDB0003119)

Structure for BMDB0003119 (Benzyl alcohol)