ContaminantDB: PHENETHYL SENECIOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:59 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007154

Identification

Common Name

PHENETHYL SENECIOATE

Class

Small Molecule

Description

2-Phenylethyl 3-methyl-2-butenoate is a food flavour.

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-Phenylethyl 3-methyl-2-butenoic acid	Generator
2-Butenoic acid, 3-methyl-, 2-phenethyl ester	HMDB
2-Butenoic acid, 3-methyl-, 2-phenylethyl ester	HMDB
2-Phenylethyl senecioate	HMDB
3-Methyl-2-butenoic acid, 2-phenylethyl ester	HMDB
FEMA 2869	HMDB
Phenethyl 3,3-dimethylacrylate	HMDB
Phenethyl 3-methylbut-2-enoate	HMDB
Phenethyl 3-methylcrotonate	HMDB
Phenethyl senecioate	HMDB
Phenylethyl beta,beta-dimethylacrylate	HMDB
2-Phenylethyl 3-methylbut-2-enoic acid	Generator

Chemical Formula

C₁₃H₁₆O₂

Average Molecular Mass

204.265 g/mol

Monoisotopic Mass

204.115 g/mol

CAS Registry Number

42078-65-9

IUPAC Name

2-phenylethyl 3-methylbut-2-enoate

Traditional Name

2-phenylethyl 3-methylbut-2-enoate

SMILES

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

InChI Identifier

InChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3

InChI Key

QTCRFFUEUAXZNW-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
Alpha,beta-unsaturated carboxylic ester
Enoate ester
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	0.074 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.56	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-6.8	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	61.38 m³·mol⁻¹	ChemAxon
Polarizability	23.16 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9200000000-b636bb779e3a78048f68	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-5690000000-f5f2cb0e6e2cd10f267a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9500000000-a8bbd785fff2957592fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-9f448b5d5d82742a1b49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-9280000000-d0031b9d3f8254952b1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9210000000-96aa2a3d8431e32ffa78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-7ed86d0b1518bda0ca2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2900000000-20cfbe309c343d03308f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-8900000000-19b8e67a0556e0521ecf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-a04ecfa8965295d7865a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-6190000000-1e949f1b8dc81d69120a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-9000000000-28c12840f9d2c51ac78e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-9000000000-c0c39b5e37ca5d7438bf	Spectrum