ContaminantDB: PHENETHYL ISOVALERATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:55 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007148

Identification

Common Name

PHENETHYL ISOVALERATE

Class

Small Molecule

Description

2-Phenylethyl 3-methylbutanoate is found in alcoholic beverages. 2-Phenylethyl 3-methylbutanoate is a food flavour. 2-Phenylethyl 3-methylbutanoate is found in mint oils, alcoholic beverages and other source

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Phenylethyl 3-methylbutanoic acid	Generator
2-Phenylethyl 3-methylbutirate	HMDB
2-Phenylethyl isopentanoate	HMDB
2-Phenylethyl isovalerate	HMDB
Benzyl carbinyl isovalerianate	HMDB
Benzylcarbinyl 3-methylbutanoate	HMDB
Benzylcarbinyl isopentanoate	HMDB
Benzylcarbinyl isovalerate	HMDB
beta -Phenylethyl isovalerate	HMDB
beta-Phenylethyl isovalerate	HMDB
Butanoic acid, 3-methyl-, 2-phenylethyl ester	HMDB
FEMA 2871	HMDB
Isovaleric acid, phenethyl ester	HMDB
Phenethyl 3-methylbutyrate	HMDB
Phenethyl isopentanoate	HMDB
Phenethyl isovalerate	HMDB, MeSH
Phenethyl isovalerianate	HMDB
Phenyl ethyl 3-methyl-butanoate	HMDB
Phenylethyl 3-methylbutyrate	HMDB
Phenylethyl isovalerate	HMDB
2-Phenylethyl 3-methylbutanoate	PhytoBank
2-Phenylethyl 3-methylbutyrate	PhytoBank
Phenylethyl 3-methylbutanoate	PhytoBank
β-Phenylethyl isovalerate	PhytoBank

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Mass

206.281 g/mol

Monoisotopic Mass

206.131 g/mol

CAS Registry Number

140-26-1

IUPAC Name

2-phenylethyl 3-methylbutanoate

Traditional Name

2-phenylethyl 3-methylbutanoate

SMILES

CC(C)CC(=O)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChI Key

JIMGVOCOYZFDKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
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	0.021 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.37	ChemAxon
logS	-4	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	6	ChemAxon
Refractivity	60.56 m³·mol⁻¹	ChemAxon
Polarizability	23.91 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)	splash10-0udi-7900000000-baa61a546a03d2c7b7c3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-7900000000-baa61a546a03d2c7b7c3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9300000000-8a7bc5db4e852eb63cf7	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	splash10-0a4i-7690000000-2995d33bda3b8672ee4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9600000000-416b39213a2f1e4f1b55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-d881570d505b604bad57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-8490000000-e6639a9b1eea11b2660b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgi-9610000000-35cdbe3ab074f1b26725	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kau-9100000000-c31158f98394d43de06a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1290000000-86dc4db1084e86030875	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-9500000000-3fc3ffe095f418d59007	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n3-9000000000-a4f25530557439c258b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-66961cfbe4714f065252	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5900000000-3c6d5489812697a5ff31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9600000000-e6df26ae64840ab69021	Spectrum