ContaminantDB: Citronellyl isovalerate

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:17:13 UTC

Update Date

2016-11-09 01:19:26 UTC

Accession Number

CHEM032292

Identification

Common Name

Citronellyl isovalerate

Class

Small Molecule

Description

Citronellyl isovalerate is used in food flavouring.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Citronellyl isovaleric acid	Generator
(1)-3,7-Dimethyloct-6-enyl isovalerate	HMDB
3,7-Dimethyl-6-octen-1-yl 3-methylbutanoate	HMDB
3,7-Dimethyl-6-octenyl 3-methylbutanoate	HMDB
3,7-Dimethyl-6-octenyl isovalerate	HMDB
3,7-Dimethyloct-6-enyl isovalerate	HMDB
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester	HMDB
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester	HMDB
Citronellyl iso-valerate	HMDB

Chemical Formula

C₁₅H₂₈O₂

Average Molecular Mass

240.382 g/mol

Monoisotopic Mass

240.209 g/mol

CAS Registry Number

68922-10-1

IUPAC Name

3,7-dimethyloct-6-en-1-yl 3-methylbutanoate

Traditional Name

3,7-dimethyloct-6-en-1-yl 3-methylbutanoate

SMILES

CC(C)CC(=O)OCCC(C)CCC=C(C)C

InChI Identifier

InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3

InChI Key

WZTNQQJXPYEGAF-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
Monoterpenoid
Acyclic monoterpenoid
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	0.0094 g/L	ALOGPS
logP	5.07	ALOGPS
logP	4.63	ChemAxon
logS	-4.4	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	9	ChemAxon
Refractivity	73.41 m³·mol⁻¹	ChemAxon
Polarizability	29.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05o1-9300000000-a81be8d6a7ab8d4b3734	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05o3-9100000000-a9a3921ca5e9af8873b4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05o1-9300000000-a81be8d6a7ab8d4b3734	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05o3-9100000000-a9a3921ca5e9af8873b4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bti-9810000000-ce4add1575bd7bb8b690	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	splash10-000f-7790000000-5c500730fe99093cd33d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9300000000-5673f5c1015d888416d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9100000000-3a6e66ddcfcc86778177	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-7590000000-37fb81b4fa537fa95110	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgr-9810000000-bc9541d4ff6fceddba0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pc0-9400000000-b3e47d58160f630a35b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0940000000-f923638b18adf7a62a37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zg0-2910000000-09d43d2a220be2c74cbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f89-9500000000-bf15ee3496b11b217124	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9510000000-8394e3f21e903a961da7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0540-9100000000-0e34328bd34412c32290	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9000000000-e3f2a02b10fdbbdb937b	Spectrum