Showing Compound Octyl 3-methylbutanoate (FDB012415)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:09 UTC

Update date

2015-07-20 22:50:00 UTC

Primary ID

FDB012415

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Octyl 3-methylbutanoate

Description

Octyl 3-methylbutanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Octyl 3-methylbutanoate.

CAS Number

7786-58-5

Structure

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

Synonyms

Synonym	Source
Octyl 3-methylbutanoic acid	Generator
Butanoic acid, 3-methyl-, octyl ester	HMDB
FEMA 2814	HMDB
Isovaleric acid, octyl ester	HMDB
Isovaleric acid, octyl ester (8ci)	HMDB
N-Octyl-3-methyl butyrate	HMDB
Octyl 3-methylbutyrate	HMDB
Octyl isopentanoate	HMDB
Octyl isovalerate	HMDB
Octyl isovalerianate	HMDB
Octyl 3-methyl-butanoic acid	Generator
Isovaleric acid, octyl ester (8CI)	biospider
n-Octyl-3-methyl butyrate	biospider
Octyl 3-methylbutanoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	5.01	ALOGPS
logP	4.46	ChemAxon
logS	-4.7	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	10	ChemAxon
Refractivity	63.47 m³·mol⁻¹	ChemAxon
Polarizability	27.48 Å³	ChemAxon
Number of Rings	0	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

C13H26O2

IUPAC name

octyl 3-methylbutanoate

InChI Identifier

InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3

InChI Key

FUBGRVHGQADOJI-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCOC(=O)CC(C)C

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

Classification

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
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

Wax monoesters (LMFA07010512 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 72.85%; H 12.23%; O 14.93%	DFC
Melting Point	Not Available
Boiling Point	Bp 245°	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	d 0.86	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Octyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9100000000-104043ea732fc20d17fb	Spectrum
GC-MS	Octyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9100000000-104043ea732fc20d17fb	Spectrum
Predicted GC-MS	Octyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4r-9100000000-46de28d1df3f1c781837	Spectrum
Predicted GC-MS	Octyl 3-methylbutanoate, 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	splash10-014i-6690000000-536a7ce6d2893395d96d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9700000000-9a187ce0a850a21e5c60	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-4bd891a86f4cd0cc1586	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03e9-8490000000-94029181f39e8d6dc3bc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w30-9710000000-f26be71b08e86bc0277a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9200000000-ac5ef62c1ecf15f05634	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0940000000-10085537ae6391670ab5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w59-6930000000-f66bb0f6e361b181302b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00l6-9100000000-334fe0e3146eec6beb27	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-11vr-9420000000-3850b5157b98d4836969	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052o-9000000000-fa60bf93969b33fb18e8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-12d7c1849311c85138e1	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

199135

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

228769

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34140

CRC / DFC (Dictionary of Food Compounds) ID

HJC69-S:HGT50-S

EAFUS ID

2795

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

rw1033411

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
mild	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.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.