ContaminantDB: ALPHA-METHYLBENZYL ACETATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:39 UTC

Update Date

2016-11-09 01:09:45 UTC

Accession Number

CHEM006510

Identification

Common Name

ALPHA-METHYLBENZYL ACETATE

Class

Small Molecule

Description

1-Phenylethyl acetate is found in cloves. 1-Phenylethyl acetate is a flavouring ingredient. 1-Phenylethyl acetate is present in gardenia flower oi

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-Phenylethyl acetic acid	Generator
alpha-Methylbenzyl acetate	MeSH
(+/-)-alpha-methylbenzyl acetate	HMDB
alpha-Methylbenzenemethanol acetate	HMDB
alpha-Methylbenzyl alcohol acetate	HMDB
alpha-Phenylethyl acetate	HMDB
Benzenemethanol, alpha-methyl-, 1-acetate	HMDB
Benzenemethanol, alpha-methyl-, acetate	HMDB
Benzyl alcohol, alpha-methyl-, acetate	HMDB
FEMA 2684	HMDB
Gardeniol II	HMDB
Gardenol	HMDB
Methyl phenyl carbinyl acetate	HMDB
Methylphenylcarbinol acetate	HMDB
Methylphenylcarbinyl acetate	HMDB, MeSH
Phenylmethylcarbinyl acetate	HMDB
Sec-phenethyl acetate	HMDB
Sec-phenylethyl acetate	HMDB
Styrallyl acetate	HMDB
Styralyl acetate	HMDB
Styrylallyl acetate	HMDB
Ethyl phenyl carbinyl acetate	MeSH
alpha-Methyl benzyl alcohol acetate	MeSH

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Mass

164.201 g/mol

Monoisotopic Mass

164.084 g/mol

CAS Registry Number

93-92-5

IUPAC Name

1-phenylethyl acetate

Traditional Name

methylphenylcarbinyl acetate

SMILES

CC(OC(C)=O)C1=CC=CC=C1

InChI Identifier

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

InChI Key

QUMXDOLUJCHOAY-UHFFFAOYSA-N

Chemical Taxonomy

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
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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	2.7	ALOGPS
logP	2.06	ChemAxon
logS	-2.8	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	46.44 m³·mol⁻¹	ChemAxon
Polarizability	17.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0zou-6900000000-fa56fe4a4c07ec5d1313	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0zou-6900000000-fa56fe4a4c07ec5d1313	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900000000-fd7cde560dfaf7e7cc72	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-014i-0900000000-b21b047c887a850a098c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-1900000000-ee78a7a7f11a24173c77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5900000000-196facb1d7c6c25de85e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-08c1935958a9d36e3e4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-4900000000-5c90f58daca8fc4b78ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9400000000-d03d1ce39c294d793e82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-e6fa59c414875c65dfaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-03f86e9abe21169f212a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-27425e6acf4766d85e8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3900000000-fec00f579b482fd68571	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdl-9600000000-01cf0af07e60ee9939a5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032620

FooDB ID

FDB010563

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

56133

ChEBI ID

Not Available

PubChem Compound ID

62341

Kegg Compound ID

Not Available

YMDB ID

YMDB01472

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

ALPHA-METHYLBENZYL ACETATE (CHEM006510)

Structure for CHEM006510: ALPHA-METHYLBENZYL ACETATE