Showing Compound 2-Methylallyl butyrate (FDB015094)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:51 UTC

Primary ID

FDB015094

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylallyl butyrate

Description

2-Methylallyl butyrate 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 small amount of articles have been published on 2-Methylallyl butyrate.

CAS Number

7149-29-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methylallyl butyric acid	Generator
Butanoic acid, 2-methyl-2-propenyl ester	HMDB
Butyric acid, 2-methylallyl ester	HMDB
2-Methylallyl butyrate	db_source
FEMA 2678	db_source

Predicted Properties

Property	Value	Source
Water Solubility	6.01 g/L	ALOGPS
logP	2.39	ALOGPS
logP	2.04	ChemAxon
logS	-1.4	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	5	ChemAxon
Refractivity	40.09 m³·mol⁻¹	ChemAxon
Polarizability	16.42 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

C8H14O2

IUPAC name

2-methylprop-2-en-1-yl butanoate

InChI Identifier

InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3

InChI Key

AHRIFIYGSJEEKU-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)OCC(C)=C

Average Molecular Weight

142.1956

Monoisotopic Molecular Weight

142.099379692

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
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

Not Available

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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 67.57%; H 9.92%; O 22.50%	DFC
Melting Point	Not Available
Boiling Point	Bp 168°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methylallyl butyrate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-00b01cbfc8e9809ebe15	Spectrum
GC-MS	2-Methylallyl butyrate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-00b01cbfc8e9809ebe15	Spectrum
Predicted GC-MS	2-Methylallyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0596-9000000000-827cddd18e4436d23edd	Spectrum
Predicted GC-MS	2-Methylallyl butyrate, 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	splash10-0006-4900000000-97a93ddeca5315377a6c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9200000000-bafcfcb8b42b72e2b532	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-4fa464293f0fe4cac737	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-7900000000-e1351dad506c24c371b9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01bc-9300000000-da55c4fd79306bf416c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00r6-9000000000-a0ca9d147e77ee810611	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9200000000-f8791ad3bcc578aa74b9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9200000000-423f00eee61a8f7098d5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-20fc019597910b5006d6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-6815a6e7a6e9e49581ab	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-256798deb061d513a799	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-6c6f070ef001f84407e3	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

220358

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

251530

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36236

CRC / DFC (Dictionary of Food Compounds) ID

DDL18-N:JYC53-G

EAFUS ID

2245

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

rw1032081

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
powerful	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.
ether	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.