ContaminantDB: ALPHA,ALPHA-DIMETHYLPHENETHYL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:18 UTC

Update Date

2016-11-09 01:09:32 UTC

Accession Number

CHEM005447

Identification

Common Name

ALPHA,ALPHA-DIMETHYLPHENETHYL ACETATE

Class

Small Molecule

Description

2-Methyl-1-phenyl-2-propanyl acetate is a flavouring agent

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-1-phenyl-2-propanyl acetic acid	Generator
1,1-Dimethyl-2-phenylethyl acetate	HMDB, MeSH
2-Benzyl-2-propyl acetate	HMDB
alpha, alpha-Dimethylphenethyl alcohol, acetate	HMDB
alpha,alpha-Dimethylbenzeneethyl acetate	HMDB
alpha,alpha-Dimethylphenethyl acetate	HMDB
alpha,alpha-Dimethylphenethyl alcohol, acetate	HMDB
Benzeneethanol, alpha,alpha-dimethyl-, 1-acetate	HMDB
Benzeneethanol, alpha,alpha-dimethyl-, acetate	HMDB
Benzyl dimethyl carbinyl acetate	HMDB
Benzyldimethyl carbinyl acetate	HMDB
Benzyldimethylcarbinol acetate	HMDB
Benzyldimethylcarbinyl acetate	HMDB
Benzylpropyl acetate	HMDB
Dimethyl benzyl carbinyl acetate	HMDB
Dimethylbenzyl carbinol acetate	HMDB
Dimethylbenzylcarbinol acetate	HMDB
Dimethylbenzylcarbinyl acetate	HMDB
Dmbca	HMDB
FEMA 2392	HMDB
Phenethyl alcohol, alpha,alpha-dimethyl-, acetate	HMDB
2-Methyl-1-phenylpropan-2-yl acetic acid	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Mass

192.254 g/mol

Monoisotopic Mass

192.115 g/mol

CAS Registry Number

151-05-3

IUPAC Name

2-methyl-1-phenylpropan-2-yl acetate

Traditional Name

2-methyl-1-phenylpropan-2-yl acetate

SMILES

CC(=O)OC(C)(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

InChI Key

FLUWAIIVLCVEKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
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	0.036 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.63	ChemAxon
logS	-3.7	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	4	ChemAxon
Refractivity	55.84 m³·mol⁻¹	ChemAxon
Polarizability	21.63 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)	splash10-0006-9200000000-c6be4e527c151768a762	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-c6be4e527c151768a762	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-a05af9c39e3f959a86d1	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	splash10-000x-1900000000-8dec432a03f9da37b2ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3900000000-f0e32a78a21e1267ee6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-8900000000-18b0247e83964172d1bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-04e50c98d875c683d52d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4m-6900000000-6eb837be778450a800b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9600000000-9d8da1cf02d2287bbc5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001l-7900000000-e75cfbac0704b4dc99cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-b83bc41b325a85488575	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-0a8ffdb7b2e2c25ce349	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2900000000-6b1489f428ddfe27f3f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-229a8b0bb3a62d4faa64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-346bf71856763b22581e	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

HMDB0031571

FooDB ID

FDB008188

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

8673

ChEBI ID

Not Available

PubChem Compound ID

9024

Kegg Compound ID

Not Available

YMDB ID

Not Available

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,ALPHA-DIMETHYLPHENETHYL ACETATE (CHEM005447)

Structure for CHEM005447: ALPHA,ALPHA-DIMETHYLPHENETHYL ACETATE