Showing Compound Hexyl 2-methylbutanoate (FDB018747)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:54 UTC

Update date

2019-11-26 03:16:36 UTC

Primary ID

FDB018747

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexyl 2-methylbutanoate

Description

Hexyl 2-methylbutanoate 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 Hexyl 2-methylbutanoate.

CAS Number

10032-15-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Hexyl 2-methylbutanoic acid	Generator
2-Methylbutanoic acid, N-hexyl ester	HMDB
Bromoacetylcarnitine	HMDB
Butanoic acid, 2-methyl-, hexyl ester	HMDB
Butyric acid, 2-methyl-, hexyl ester	HMDB
FEMA 3499	HMDB
Hexyl 2-methylbutyrate	HMDB
N-Hexyl 2-methyl butyrate	HMDB
N-Hexyl 2-methylbutanoate	HMDB
2-Methylbutanoic acid, n-hexyl ester	biospider
Hexyl 2-methylbutanoate	db_source
n-Hexyl 2-methyl butyrate	biospider
n-Hexyl 2-methylbutanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	4.1	ALOGPS
logP	3.82	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-7.1	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	8	ChemAxon
Refractivity	54.29 m³·mol⁻¹	ChemAxon
Polarizability	23.41 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

C11H22O2

IUPAC name

hexyl 2-methylbutanoate

InChI Identifier

InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3

InChI Key

YUECNVSODFDKOQ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCOC(=O)C(C)CC

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

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

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 70.92%; H 11.90%; O 17.18%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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	Hexyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0pbc-9100000000-1821ad6839ddf9e7fae2	Spectrum
GC-MS	Hexyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0pbc-9100000000-1821ad6839ddf9e7fae2	Spectrum
Predicted GC-MS	Hexyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052r-9100000000-c9a5b73d57db0b4c164b	Spectrum
Predicted GC-MS	Hexyl 2-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	splash10-000i-6900000000-74cf23d763fd5d09ce08	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9200000000-7afbe243cddc743db4b5	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap3-9000000000-e0a5251374f95bb68216	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-3777af414fc82f7025a2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-6900000000-db7024a687931807192f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-8fc817cabbf0abda4ee4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0900000000-d038fe82222dc881729b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-0e5e71032d84f7c90b17	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-9200000000-34ca308900238f073699	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-9300000000-09da3824d61ef380bf3d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-a96c0b63c187650a7925	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-03e68d237075e724478e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

23221

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

24838

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39215

CRC / DFC (Dictionary of Food Compounds) ID

DCL63-Q:LMO17-W

EAFUS ID

1691

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00035642

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

10032-15-2

GoodScent ID

rw1024371

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
strawberry	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	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.
apple	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.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.