Showing Compound 4-Methylbenzyl alcohol acetate (FDB020213)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:52 UTC

Update date

2015-07-21 06:43:43 UTC

Primary ID

FDB020213

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methylbenzyl alcohol acetate

Description

4-Methylbenzyl alcohol acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methylbenzyl alcohol acetate is a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methylbenzyl alcohol acetate.

CAS Number

2216-45-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Methylbenzyl alcohol acetic acid	Generator
4-Methylbenzenemethanol acetate	HMDB
4-Methylbenzyl acetate	HMDB
4-Methylbenzyl ethanoate	HMDB
P-Methylbenzyl acetate	HMDB
P-Methylbenzyl alcohol acetate	HMDB
P-Tolubenzyl acetate	HMDB
(4-Methylphenyl)methyl acetic acid	Generator
4-Tolylcarbinol	biospider
Alpha-hydroxy-p-xylene	biospider
Benzenemethanol, 4-methyl-, 1-acetate	biospider
Benzenemethanol, 4-methyl-, acetate	biospider
Benzyl alcohol, p-methyl-, acetate	biospider
P-acetoxymethyltoluene	biospider
P-methylbenzyl acetate	biospider
P-methylbenzyl alcohol acetate	biospider
P-tolubenzyl acetate	biospider
P-xylene, α-acetoxy	biospider
P-xylene, alpha-acetoxy	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.16	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.07 m³·mol⁻¹	ChemAxon
Polarizability	18.18 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	No	ChemAxon

Chemical Formula

C10H12O2

IUPAC name

(4-methylphenyl)methyl acetate

InChI Identifier

InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3

InChI Key

WDCUPFMSLUIQBH-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OCC1=CC=C(C)C=C1

Average Molecular Weight

164.2011

Monoisotopic Molecular Weight

164.083729628

Classification

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Toluene
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	Not Available
Mass Composition	C 73.15%; H 7.37%; O 19.49%	DFC
Melting Point	Not Available
Boiling Point	Bp0.5 65-67°	DFC
Experimental Water Solubility	Not Available
Experimental logP	2.44	HANSCH,C ET AL. (1995)
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 acetate, non-derivatized, GC-MS Spectrum	splash10-0pi3-6900000000-569e1bb316405f2b0d4e	Spectrum
GC-MS	4-Methylbenzyl alcohol acetate, non-derivatized, GC-MS Spectrum	splash10-0pi3-6900000000-569e1bb316405f2b0d4e	Spectrum
Predicted GC-MS	4-Methylbenzyl alcohol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-4900000000-19132e46dab6fb70be3b	Spectrum
Predicted GC-MS	4-Methylbenzyl alcohol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Methylbenzyl alcohol acetate, 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	splash10-066r-0900000000-a2ce3d6a89b5a5356791	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-b5f66c6ccd5026b97e45	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900000000-fa072151ac12cccc1ea9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-b7e2dba79b7ee09fb9ef	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0btc-9600000000-e3eeab215c25a3705b5b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-73a452820d8db8a36c18	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-82c90f939871078c00f3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-106b730ec2386ace4b17	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9600000000-7854b94caa23f3ff0a6e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9600000000-5388c6bc5d3da535ed5d	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

67733

ChEMBL ID

Not Available

KEGG Compound ID

C06757

Pubchem Compound ID

75187

Pubchem Substance ID

Not Available

ChEBI ID

1895

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40460

CRC / DFC (Dictionary of Food Compounds) ID

FCQ56-L:MMR16-V

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

rw1412161

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
sweet	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.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.