Showing Compound Prenyl caproate (FDB010135)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:58 UTC

Update date

2018-05-28 23:27:01 UTC

Primary ID

FDB010135

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Prenyl caproate

Description

Prenyl caproate 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 Prenyl caproate.

CAS Number

76649-22-4

Structure

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

Synonyms

Synonym	Source
Prenyl caproic acid	Generator
3-Methyl-2-butenyl hexanoate	HMDB
3-Methylbut-2-enyl hexanoate	HMDB
Hexanoic acid, 3-methyl-2-buten-1-yl ester	HMDB
Hexanoic acid, 3-methyl-2-butenyl ester	HMDB
Hexanoic acid, 3-methylbut-2-enyl ester	HMDB
Hydrocortisone caproate	HMDB
Prenyl hexanoate	HMDB
3-Methylbut-2-en-1-yl hexanoic acid	Generator

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	3.96	ALOGPS
logP	3.32	ChemAxon
logS	-2.8	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	54.96 m³·mol⁻¹	ChemAxon
Polarizability	22.73 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

C11H20O2

IUPAC name

3-methylbut-2-en-1-yl hexanoate

InChI Identifier

InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3

InChI Key

MUVXQQVJNUBWPF-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)OCC=C(C)C

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

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	Not Available
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
Predicted GC-MS	Prenyl caproate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014l-9100000000-24a0b7a0742118fae061	Spectrum
Predicted GC-MS	Prenyl caproate, 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	splash10-00kr-9800000000-b9ceadbe94d10de82226	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-06ae9ae030b309cba726	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pvl-9000000000-e69db764dee33bb5aaa6	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ls-7900000000-4bdab3a24e832deb4c5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-9700000000-31981a8d2640dbcda062	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066v-9100000000-e83748e22edfc5dff59a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-9100000000-1eaf4278aa4b230b04af	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9500000000-0afef15bf90463023f4e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-eddac76d27ed9b9c6969	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9200000000-ae462bd942fd78f015d3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-d26eb50638f84aa200eb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-696ca0e4326cae217df2	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

151463

ChEMBL ID

Not Available

KEGG Compound ID

C13422

Pubchem Compound ID

173534

Pubchem Substance ID

Not Available

ChEBI ID

31676

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32489

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3157

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

rw1049531

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
fruity	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.
cheesy	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

Showing Compound Prenyl caproate (FDB010135)

Structure for FDB010135 (Prenyl caproate)