ContaminantDB: 2-METHYL-4-PHENYL-2-BUTYL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:49 UTC

Update Date

2016-11-09 01:09:47 UTC

Accession Number

CHEM006702

Identification

Common Name

2-METHYL-4-PHENYL-2-BUTYL ACETATE

Class

Small Molecule

Description

3-Acetoxy-3-methyl-1-phenylbutane is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-Methyl-4-phenyl-2-butyl acetate	MeSH
1,1-Dimethyl-3-phenylpropan-1-yl acetate	HMDB
1,1-Dimethyl-3-phenylpropyl acetate	HMDB
2-Butanol, 2-methyl-4-phenyl-, acetate	HMDB
2-Methyl-4-phenyl-2-butanyl acetate	HMDB
Acetic acid, (1,1-dimethyl-3-phenylpropyl) ester	HMDB
alpha,alpha-Dimethylbenzenepropanol acetate	HMDB
alpha,alpha-Dimethylbenzenepropyl acetate	HMDB
Benzenepropanol, alpha,alpha-dimethyl-, 1-acetate	HMDB
Benzenepropanol, alpha,alpha-dimethyl-, acetate	HMDB
Centifolia	HMDB
Dimethyl phenethyl carbinyl acetate	HMDB
Dimethylphenethylcarbinyl acetate	HMDB
Dimethylphenylethylcarbinyl acetate	HMDB
Dmpec acetate	HMDB
FEMA 2735	HMDB
Phenyl-tert-amyl acetate	HMDB
Phenylethyl dimethyl carbinyl acetate	HMDB
2-Methyl-4-phenylbutan-2-yl acetic acid	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Mass

206.281 g/mol

Monoisotopic Mass

206.131 g/mol

CAS Registry Number

103-07-1

IUPAC Name

2-methyl-4-phenylbutan-2-yl acetate

Traditional Name

2-methyl-4-phenylbutan-2-yl acetate

SMILES

CC(=O)OC(C)(C)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

InChI Key

ZXFNOEJFYLQUSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
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	0.013 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.08	ChemAxon
logS	-4.2	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	5	ChemAxon
Refractivity	60.44 m³·mol⁻¹	ChemAxon
Polarizability	23.79 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)	splash10-000x-9600000000-3b359589af1982a1b9a8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000x-9600000000-3b359589af1982a1b9a8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-c06e5b2912669be5d7f6	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	splash10-0a4j-3960000000-55e0457946353a942714	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-5900000000-376f7ba98cd9cb74bc84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-7639267787f62d7cc317	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3980000000-62811dbae5835343bf1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-7920000000-28d75a5f34f5b8e9b948	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9600000000-35c95fab194dcb1c7df0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-0871bcd8fde1a2598148	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9500000000-953968108a43719be296	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4s-9400000000-f4b89447893883f342a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9400000000-11a143327461c0251653	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9400000000-9953168b74f3665c1ed7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9800000000-e08da1e526f27109dcff	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

HMDB0034556

FooDB ID

FDB013068

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

7351

ChEBI ID

Not Available

PubChem Compound ID

7633

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.

2-METHYL-4-PHENYL-2-BUTYL ACETATE (CHEM006702)

Structure for CHEM006702: 2-METHYL-4-PHENYL-2-BUTYL ACETATE