ContaminantDB: NONYL ISOVALERATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:19:26 UTC

Update Date

2016-11-09 01:09:50 UTC

Accession Number

CHEM006925

Identification

Common Name

NONYL ISOVALERATE

Class

Small Molecule

Description

Nonyl isovalerate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nonyl isovaleric acid	Generator
Butanoic acid, 3-methyl-, nonyl ester	HMDB
FEMA 2791	HMDB
Isovaleric acid, nonyl ester	HMDB
Nonyl 3-methylbutanoate	HMDB
Nonyl isopentanoate	HMDB
Nonyl isovalerianate	HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Mass

228.371 g/mol

Monoisotopic Mass

228.209 g/mol

CAS Registry Number

7786-47-2

IUPAC Name

nonyl 3-methylbutanoate

Traditional Name

nonyl 3-methylbutanoate

SMILES

CCCCCCCCCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3

InChI Key

JHKZVDVMXZGMOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
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	0.0014 g/L	ALOGPS
logP	5.49	ALOGPS
logP	4.9	ChemAxon
logS	-5.2	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	68.07 m³·mol⁻¹	ChemAxon
Polarizability	29.59 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 - EI-B (Non-derivatized)	splash10-0pbc-9100000000-e1bb60b47fa5dacf8a5d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pbc-9100000000-e1bb60b47fa5dacf8a5d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9200000000-c665bf38899934e090ca	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	splash10-004i-5590000000-d362b2e6b076f5a8a6ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9610000000-7e3ff49d438fd1fff4f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-d1385a7f2e86503685dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-7490000000-11c84ae70ca656791932	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ugi-9810000000-cca01748141cff1f6cfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9300000000-8db89f40af8bc83da024	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fbi-9420000000-b5e96ae4bdd2cb419452	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-9100000000-4aa415e4f37eed9979ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-dce69d35d774bb8148b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0690000000-65830b476c4fd660655b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ugi-6930000000-f1f1146064f4e731755d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9600000000-9adaa9576ceca2932873	Spectrum