ContaminantDB: AMYL OCTANOATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:54:12 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004731

Identification

Common Name

AMYL OCTANOATE

Class

Small Molecule

Description

Pentyl octanoate is a flavouring agent

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pentyl octanoic acid	Generator
Amyl caprylate	HMDB
Amyl octanoate	HMDB
Amyl octanoate, mixture OF isomers	HMDB
Amyl octoate	HMDB
Amyl octylate	HMDB
FEMA 2079	HMDB
N-Amyl N-octanoate	HMDB
N-Amyl octanoate	HMDB
N-Caprylic acid N-amyl ester	HMDB
Octanoic acid, pentyl ester	HMDB
Pentyl octylate	HMDB

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Mass

214.344 g/mol

Monoisotopic Mass

214.193 g/mol

CAS Registry Number

638-25-5

IUPAC Name

pentyl octanoate

Traditional Name

octanoic acid, pentyl ester

SMILES

CCCCCCCC(=O)OCCCCC

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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