Showing Compound Hexyl 3-methylbutanoate (FDB008748)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:14 UTC

Update date

2019-11-26 03:03:07 UTC

Primary ID

FDB008748

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexyl 3-methylbutanoate

Description

Hexyl 3-methylbutanoate, also known as hexyl isopentanoate or hexyl isovalerate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Hexyl 3-methylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

10032-13-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Hexyl 3-methylbutanoic acid	Generator
3-Methylbutyric acid hexyl ester	HMDB
Butanoic acid, 3-methyl-, hexyl ester	HMDB
Caproyl isovalerate	HMDB
FEMA 3500	HMDB
Hexyl 3-methyl butanoate	HMDB
Hexyl 3-methyl butyrate	HMDB
Hexyl 3-methylbutyrate	HMDB
Hexyl isopentanoate	HMDB
Hexyl isovalerate	HMDB
Hexyl isovalerianate	HMDB
Hexyl isovaleriate	HMDB
Isovaleric acid, hexyl ester	HMDB
Isovaleric acid, hexyl ester (8ci)	HMDB
N-Hexyl iso-valerate	HMDB
N-Hexyl isopentanoate	HMDB
Hexyl 3-methylbutanoate	db_source
hexyl 3-methylbutyrate	biospider
Isovaleric acid, hexyl ester (8CI)	biospider
N-hexyl iso-valerate	biospider
N-hexyl isopentanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	4.17	ALOGPS
logP	3.57	ChemAxon
logS	-3.6	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	8	ChemAxon
Refractivity	54.26 m³·mol⁻¹	ChemAxon
Polarizability	23.29 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	Yes	ChemAxon

Chemical Formula

C11H22O2

IUPAC name

hexyl 3-methylbutanoate

InChI Identifier

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

InChI Key

RSDDTPVXLMVLQE-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCOC(=O)CC(C)C

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:

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:

Biological role:

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	Bp 215°	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	n20D 1.4210	DFC

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052o-9100000000-73d73fa328924a52408b	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052o-9100000000-73d73fa328924a52408b	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9000000000-fa60e5802af8472e4f2d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-6900000000-8d7d4c714cfab8d100a8	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-3d30266ad97c4f100d1d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-8c64e81ad6d0f829d1d5	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-6900000000-55ae203952b5926506d9	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-9700000000-f953a25f7a959250619a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kai-9100000000-ea3acd98c1c574f085a8	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0pbl-9100000000-43d4d349248bf1e6dca8	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

External Links

ChemSpider ID

55377

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61455

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32044

CRC / DFC (Dictionary of Food Compounds) ID

BZM14-Q:DVO95-T

EAFUS ID

1688

Dr. Duke ID

HEXYL-3-METHYL-BUTYRATE

BIGG ID

Not Available

KNApSAcK ID

C00030481

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1027041

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
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	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 skin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
unripe fruit	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.