Showing Compound Pentyl octanoate (FDB015075)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:36 UTC

Primary ID

FDB015075

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentyl octanoate

Description

Pentyl octanoate 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 Pentyl octanoate.

CAS Number

638-25-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
Amyl caprylate	HMDB
Amyl octanoate	HMDB
Amyl octanoate, mixture OF isomers	HMDB
Amyl octanoate, mixture of isomers	biospider
Amyl octoate	HMDB
Amyl octylate	HMDB
FEMA 2079	HMDB
N-Amyl N-octanoate	HMDB
N-amyl n-octanoate	biospider
N-Amyl octanoate	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	5.2	ALOGPS
logP	4.61	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	11	ChemAxon
Refractivity	63.52 m³·mol⁻¹	ChemAxon
Polarizability	27.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H26O2

IUPAC name

pentyl octanoate

InChI Identifier

InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3

InChI Key

GJWGZSBNFSBUPX-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(=O)OCCCCC

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

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

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp 260°	DFC
Charge	Not Available
Density	d25 0.86	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 72.85%; H 12.23%; O 14.93%	DFC
Melting Point	Mp -34--35°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Pentyl octanoate, non-derivatized, GC-MS Spectrum	splash10-014i-0190000000-44db1f781b49e1777092	Spectrum
GC-MS	Pentyl octanoate, non-derivatized, GC-MS Spectrum	splash10-05bg-9300000000-3a1c4bd12668cd0b03e5	Spectrum
GC-MS	Pentyl octanoate, non-derivatized, GC-MS Spectrum	splash10-05bf-9200000000-6ccbfca2b3d37be0078c	Spectrum
GC-MS	Pentyl octanoate, non-derivatized, GC-MS Spectrum	splash10-014i-0190000000-44db1f781b49e1777092	Spectrum
GC-MS	Pentyl octanoate, non-derivatized, GC-MS Spectrum	splash10-05bg-9300000000-3a1c4bd12668cd0b03e5	Spectrum
GC-MS	Pentyl octanoate, non-derivatized, GC-MS Spectrum	splash10-05bf-9200000000-6ccbfca2b3d37be0078c	Spectrum
Predicted GC-MS	Pentyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0629-9400000000-a99e60115b34087f4200	Spectrum
Predicted GC-MS	Pentyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Pentyl octanoate, 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-2690000000-d43e9e630c14d01f2d5c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00p1-9610000000-494633b3d3809d96a9d5	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9100000000-802020c1cbca536df1fc	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-2890000000-e84778c3ae46a817a304	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-3910000000-56cd9eee8b3784183d1e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-9400000000-4107d9d36b08bf8cca38	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-6390000000-4b1ff261cb30437f7072	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-ad1d712381bbfe6a530a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-d426856f9b11a8207166	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-ef4a36050c166d48c88f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06r6-1930000000-001b6b5c1d84ef5672ec	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004r-9600000000-f88caf5b60a84da15c82	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55131

ChEMBL ID

Not Available

KEGG Compound ID

C04780

Pubchem Compound ID

61185

Pubchem Substance ID

Not Available

ChEBI ID

15720

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36217

CRC / DFC (Dictionary of Food Compounds) ID

CVZ57-B:JYB60-B

EAFUS ID

206

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

rw1004161

SuperScent ID

61185

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Flavor	Citations
orris	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.