ContaminantDB: ETHYL TIGLATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:05:30 UTC

Update Date

2016-11-09 01:09:35 UTC

Accession Number

CHEM005708

Identification

Common Name

ETHYL TIGLATE

Class

Small Molecule

Description

Ethyl tiglate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 2-methylbut-2-enoate	Kegg
(e)-2-Methyl-2-butenoic acid ethyl ester	Kegg
Ethyl 2-methylbut-2-enoic acid	Generator
(e)-2-Methyl-2-butenoate ethyl ester	Generator
Ethyl tiglic acid	Generator
(e)-2-Butenoic acid, 2-methyl-, ethyl ester	HMDB
(e)-Ethyl 2-methyl-2-butenoate	HMDB
(e)-Ethyl 2-methylcrotonate	HMDB
2-Butenoic acid, 2-methyl-, ethyl ester	HMDB
2-Methyl-ethyl ester(2E)-2-butenoic acid	HMDB
2-Methyl-ethyl ester(e)-2-butenoic acid	HMDB
2-Methyl-ethyl ester(e)-crotonic acid	HMDB
Ethyl (2E)-2-methyl-2-butenoate	HMDB
Ethyl (e)-2-methyl-2-butenoate	HMDB
Ethyl (e)-2-methylcrotonate	HMDB
Ethyl 2-methylcrotonate	HMDB
Ethyl alpha -methylcrotonate	HMDB
Ethyl alpha-methylcrotonate	HMDB
Ethyl trans-2-methyl-2-butenoate	HMDB
Ethyl trans-2-methylcrotonate	HMDB
Ethyl-2-methylbut-2-enoate	HMDB
FEMA 2460	HMDB
Tiglic acid ethyl ester	HMDB
Tiglic acid, ethyl ester	HMDB
Tiglic acid, ethyl ester (6ci,7ci)	HMDB

Chemical Formula

C₇H₁₂O₂

Average Molecular Mass

128.169 g/mol

Monoisotopic Mass

128.084 g/mol

CAS Registry Number

5837-78-5

IUPAC Name

ethyl (2E)-2-methylbut-2-enoate

Traditional Name

ethyl tiglate

SMILES

CCOC(=O)C(\C)=C\C

InChI Identifier

InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+

InChI Key

OAPHLAAOJMTMLY-GQCTYLIASA-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
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
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:4892 )

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	6.04 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.05	ChemAxon
logS	-1.3	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	3	ChemAxon
Refractivity	36.84 m³·mol⁻¹	ChemAxon
Polarizability	14.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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)	splash10-0ke9-9100000000-13581cf2a37b7b5cbddf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ke9-9100000000-13581cf2a37b7b5cbddf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9100000000-4b1175187fccc13b4756	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	splash10-004i-3900000000-9d8fdc002c3f0fe6bdc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-057i-9300000000-0943c911102030678571	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9000000000-9a2b7f134af642a5b351	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-9994fbcf77b5e58f5bfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-9500000000-648efe2bbeadbce00c4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9000000000-add0c70eadc7432d9e51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9400000000-7088e1fe589e2e24e9ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-9100000000-ab73188aae7b96eee00e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-c15a7c7e01d3fefb461f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-1b5546e8989d463b8c27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-61cfd5a397b0f5ea8821	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f9f246ac4db60b76e2ec	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum