Showing Compound Ethyl tiglate (FDB018448)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:43 UTC

Update date

2019-11-26 03:16:10 UTC

Primary ID

FDB018448

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl tiglate

Description

Ethyl tiglate, also known as ethyl tiglic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Ethyl tiglate.

CAS Number

5837-78-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(e)-2-Butenoic acid, 2-methyl-, ethyl ester	HMDB
(E)-2-Butenoic acid, 2-methyl-, ethyl ester	biospider
(e)-2-Methyl-2-butenoate ethyl ester	Generator
(e)-2-Methyl-2-butenoic acid ethyl ester	Kegg
(E)-2-Methyl-2-butenoic acid ethyl ester	biospider
(e)-Ethyl 2-methyl-2-butenoate	HMDB
(e)-Ethyl 2-methylcrotonate	HMDB
2-Butenoic acid, 2-methyl-, ethyl ester	HMDB
2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-	biospider
2-Butenoic acid, 2-methyl-, ethyl ester, (E)-	biospider

Showing 1 to 10 of 38 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H12O2

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

128.169

Monoisotopic Molecular Weight

128.083729628

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp15 55-57°	DFC
Charge	Not Available
Density	d16.8 0.92	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 65.60%; H 9.44%; O 24.97%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl tiglate, non-derivatized, GC-MS Spectrum	splash10-0ke9-9100000000-13581cf2a37b7b5cbddf	Spectrum
GC-MS	Ethyl tiglate, non-derivatized, GC-MS Spectrum	splash10-0ke9-9100000000-13581cf2a37b7b5cbddf	Spectrum
Predicted GC-MS	Ethyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-053r-9100000000-4b1175187fccc13b4756	Spectrum
Predicted GC-MS	Ethyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3900000000-9d8fdc002c3f0fe6bdc9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-057i-9300000000-0943c911102030678571	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9000000000-9a2b7f134af642a5b351	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-9994fbcf77b5e58f5bfc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-9500000000-648efe2bbeadbce00c4a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9000000000-add0c70eadc7432d9e51	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9400000000-7088e1fe589e2e24e9ed	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-9100000000-ab73188aae7b96eee00e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-c15a7c7e01d3fefb461f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-1b5546e8989d463b8c27	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-61cfd5a397b0f5ea8821	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f9f246ac4db60b76e2ec	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38962

CRC / DFC (Dictionary of Food Compounds) ID

BHB40-W:LKS36-H

EAFUS ID

1313

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00001310

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1014591

SuperScent ID

5281163

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
berry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tutti frutti	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.