Showing Compound Benzyl 2,3-dimethyl-2-butenoate (FDB015082)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:41 UTC

Primary ID

FDB015082

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzyl 2,3-dimethyl-2-butenoate

Description

Benzyl 2,3-dimethyl-2-butenoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl 2,3-dimethyl-2-butenoate is a fruity, herbal, and spicy tasting compound. Based on a literature review very few articles have been published on Benzyl 2,3-dimethyl-2-butenoate.

CAS Number

7492-69-5

Structure

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

Synonyms

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Synonym	Source
2-Butenoic acid, 2,3-dimethyl-, phenylmethyl ester	HMDB
Benzyl 2,3-dimethyl-2-butenoate	biospider
Benzyl 2,3-dimethyl-2-butenoic acid	Generator
Benzyl 2,3-dimethylbut-2-enoic acid	Generator
Benzyl 2,3-dimethylcrotonate	HMDB
Benzyl methyltiglate	HMDB
Crotonic acid, 2,3-dimethyl-, benzyl ester	HMDB
FEMA 2143	HMDB
Phenylmethyl 2,3-dimethyl-2-butenoate	HMDB

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.66	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-6.9	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	4	ChemAxon
Refractivity	60.99 m³·mol⁻¹	ChemAxon
Polarizability	23.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H16O2

IUPAC name

benzyl 2,3-dimethylbut-2-enoate

InChI Identifier

InChI=1S/C13H16O2/c1-10(2)11(3)13(14)15-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3

InChI Key

LHDWSNQMWAZQPX-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=C(C)C(=O)OCC1=CC=CC=C1

Average Molecular Weight

204.2649

Monoisotopic Molecular Weight

204.115029756

Classification

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Fatty acid ester
Fatty acyl
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

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 76.44%; H 7.89%; O 15.67%	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
Predicted GC-MS	Benzyl 2,3-dimethyl-2-butenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-455a6ceef170239723b4	Spectrum
Predicted GC-MS	Benzyl 2,3-dimethyl-2-butenoate, 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	splash10-0a4l-9160000000-b503940751dace6e8a3b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-5d645eb437a6a30709e9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-576eba00a3b712ac9815	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2190000000-dc2026ec5d09ea6ae15c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0j4j-9530000000-54cbba632e07d9e4b4b3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016r-9100000000-809f8e85d5bc286d8946	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-85dffab9cc12c05a9564	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9000000000-7c3db47bd1d6eea59205	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b332bc58d9ec6fc6f189	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-5bbcf3349c9ba43b9d97	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9300000000-98ea6f602661f7ac5511	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016r-9100000000-bccdccd5451fad9226cf	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55331

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61402

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36224

CRC / DFC (Dictionary of Food Compounds) ID

BGQ17-K:JYC00-O

EAFUS ID

317

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1011911

SuperScent ID

Not Available

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
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.