Showing Compound 4-Methylbenzyl alcohol (FDB021764)

Record Information

Version

1.0

Creation date

2011-03-30 21:42:04 UTC

Update date

2015-07-21 06:55:51 UTC

Primary ID

FDB021764

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methylbenzyl alcohol

Description

4-Methylbenzyl alcohol, also known as alpha-hydroxy-p-xylene or 4-tolylcarbinol, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 4-Methylbenzyl alcohol exists in all living organisms, ranging from bacteria to humans. 4-Methylbenzyl alcohol is a mild and floral tasting compound. Based on a literature review a significant number of articles have been published on 4-Methylbenzyl alcohol.

CAS Number

589-18-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-(Hydroxymethyl)toluene	ChEBI
4-Tolylcarbinol	ChEBI
alpha-Hydroxy-p-xylene	ChEBI
p-Methylbenzyl alcohol	ChEBI
p-Tolyl alcohol	ChEBI
p-Tolylcarbinol	ChEBI
a-Hydroxy-p-xylene	Generator
Α-hydroxy-p-xylene	Generator
1-Hydroxymethyl-4-methylbenzene	HMDB
4-Methylbenzenemethanol, 9ci	HMDB
P-Tolylmethanol	HMDB
4-Methylbenzenemethanol, 9CI	db_source
4-Methylbenzyl alcohol	db_source
P-Methylbenzyl alcohol	ChEBI
P-Tolylcarbinol	ChEBI
p-Tolylmethanol	db_source
α-hydroxy-P-xylene	Generator

Predicted Properties

Property	Value	Source
Water Solubility	9.77 g/L	ALOGPS
logP	1.54	ALOGPS
logP	1.72	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	15.06	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	37.92 m³·mol⁻¹	ChemAxon
Polarizability	14.06 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

Chemical Formula

C8H10O

IUPAC name

(4-methylphenyl)methanol

InChI Identifier

InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

InChI Key

KMTDMTZBNYGUNX-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=C(CO)C=C1

Average Molecular Weight

122.167

Monoisotopic Molecular Weight

122.073164942

Classification

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

methylbenzyl alcohol (CHEBI:1895 )
a small molecule (4-METHYLBENZYL-ALCOHOL )

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Needles (heptane)	DFC
Mass Composition	C 78.65%; H 8.25%; O 13.10%	DFC
Melting Point	Mp 61-62° (57-58°)	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Methylbenzyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0adl-9700000000-b8f40122b485bec634a9	Spectrum
GC-MS	4-Methylbenzyl alcohol, non-derivatized, GC-MS Spectrum	splash10-05dl-9600000000-717c741d4054d456793c	Spectrum
GC-MS	4-Methylbenzyl alcohol, non-derivatized, GC-MS Spectrum	splash10-053r-1900000000-bf7a196f7ef7fde41f61	Spectrum
GC-MS	4-Methylbenzyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0adl-9700000000-b8f40122b485bec634a9	Spectrum
GC-MS	4-Methylbenzyl alcohol, non-derivatized, GC-MS Spectrum	splash10-05dl-9600000000-717c741d4054d456793c	Spectrum
GC-MS	4-Methylbenzyl alcohol, non-derivatized, GC-MS Spectrum	splash10-053r-1900000000-bf7a196f7ef7fde41f61	Spectrum
Predicted GC-MS	4-Methylbenzyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9600000000-5ff2321bddd7b1d64722	Spectrum
Predicted GC-MS	4-Methylbenzyl alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05i0-9600000000-3729c7184885e7d6191f	Spectrum
Predicted GC-MS	4-Methylbenzyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0900000000-0bf78dfae2e3b616e33d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-b483d009c9275951c50d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-8900000000-f48032a24cffaeae32d9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-ae669340376e7e9f1efb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-5900000000-e3bdb4ad0c2979d4da8a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-0d5fbe57cd70797b0747	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0596-7900000000-87c784796f51a806f801	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056u-9200000000-d6e667c9b3f3e312a7c4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9200000000-acf09eb5f78f3653b189	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-8900000000-a5741058e903f6540a47	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ukc-2900000000-fba3ff6e2b99bff0bd08	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9500000000-d517910621167f796183	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41609

CRC / DFC (Dictionary of Food Compounds) ID

FCQ56-L:FCQ56-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1051051

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference