Showing Compound 3-Methylbutyl pentanoate (FDB020296)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:56 UTC

Update date

2015-07-21 06:44:19 UTC

Primary ID

FDB020296

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methylbutyl pentanoate

Description

3-Methylbutyl pentanoate 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 significant number of articles have been published on 3-Methylbutyl pentanoate.

CAS Number

2050-09-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methylbutyl pentanoic acid	Generator
3-Methylbutyl pentanoate, 9ci	HMDB
iso-Amyl N-valerate	HMDB
Isoamyl valerate	HMDB
Isopentyl pentanoate	HMDB
Isopentyl valerate, 8ci	HMDB
Valeric acid, 3-methylbutyl ester	HMDB
3-Methylbutyl pentanoate, 9CI	db_source
Iso-amyl n-valerate	biospider
Isopentyl valerate, 8CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.12	ChemAxon
logS	-3	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	7	ChemAxon
Refractivity	49.66 m³·mol⁻¹	ChemAxon
Polarizability	21.44 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

C10H20O2

IUPAC name

3-methylbutyl pentanoate

InChI Identifier

InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3

InChI Key

UBLAMKHIFZBBSS-UHFFFAOYSA-N

Isomeric SMILES

CCCCC(=O)OCCC(C)C

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 69.72%; H 11.70%; O 18.58%	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	3-Methylbutyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-05g3-9000000000-f26ec4e2b9dccb224862	Spectrum
GC-MS	3-Methylbutyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-05g3-9000000000-f26ec4e2b9dccb224862	Spectrum
Predicted GC-MS	3-Methylbutyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0adi-9100000000-8be0742da3a8085251e5	Spectrum
Predicted GC-MS	3-Methylbutyl pentanoate, 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	splash10-00di-6900000000-d938d25465d959a3b56b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9000000000-aeb517cef7493807c234	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-eaf4d6f8221516f51533	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-7900000000-715a6a9222251cab326d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-9600000000-1444ba02ef9017fbbd53	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-7fc8767cbcbae6c767fa	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9200000000-09d7d59a71ad9711ed8a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-4b8efcf47be6acc52726	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-9390c8bd8031fa563658	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9100000000-c96367aeecc832600791	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abl-9000000000-97f8828a89989d3f6fd3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-28649a8fce6fd84240f2	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

67464

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

74901

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40529

CRC / DFC (Dictionary of Food Compounds) ID

CTS63-D:MNO75-E

EAFUS ID

Not Available

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

rw1045091

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
ripe	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.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference