ContaminantDB: CITRONELLYL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:50 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005167

Identification

Common Name

CITRONELLYL ACETATE

Class

Small Molecule

Description

A monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
beta-Citronellol acetate	ChEBI
beta-Citronellyl acetate	ChEBI
3,7-Dimethyl-6-octen-1-yl acetate	Kegg
b-Citronellol acetate	Generator
b-Citronellol acetic acid	Generator
beta-Citronellol acetic acid	Generator
Β-citronellol acetate	Generator
Β-citronellol acetic acid	Generator
b-Citronellyl acetate	Generator
b-Citronellyl acetic acid	Generator
beta-Citronellyl acetic acid	Generator
Β-citronellyl acetate	Generator
Β-citronellyl acetic acid	Generator
3,7-Dimethyl-6-octen-1-yl acetic acid	Generator
(±)-citronellyl acetic acid	Generator
(+/-)-citronellyl acetate	HMDB
1-Acetoxy-3,7-dimethyloct-6-ene	HMDB
2-Octen-8-ol, 2,6-dimethyl-, acetate	HMDB
3,7-Dimethyl-6-octen-1-ol acetate	HMDB
3,7-Dimethyl-6-octen-1-yl ethanoate	HMDB
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate	HMDB
6-Octen-1-ol, 3,7-dimethyl-, acetate	HMDB
6-Octen-L-ol, 3,7-dimethyl-, acetate	HMDB
Acetic acid, 3,7-dimethyl-6-octen-1-yl ester	HMDB
Acetic acid, citronellyl ester	HMDB
Cephrol acetate	HMDB
DL-Citronellol acetate	HMDB
FEMA 2311	HMDB
Citronellyl acetic acid	Generator
Citronellyl acetate, (S)-isomer	MeSH

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Mass

198.306 g/mol

Monoisotopic Mass

198.162 g/mol

CAS Registry Number

150-84-5

IUPAC Name

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

Traditional Name

citronellyl acetate

SMILES

CC(CCOC(C)=O)CCC=C(C)C

InChI Identifier

InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3

InChI Key

JOZKFWLRHCDGJA-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
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

acetate ester (CHEBI:70478 )
monoterpenoid (CHEBI:70478 )
Acyclic monoterpenoids (C12298 )
Acyclic monoterpenoids (LMPR0102010015 )

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	0.068 g/L	ALOGPS
logP	4.13	ALOGPS
logP	3.19	ChemAxon
logS	-3.5	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	59.64 m³·mol⁻¹	ChemAxon
Polarizability	24.4 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)	splash10-00l6-9100000000-045f190926c18eb95193	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05o1-9200000000-6c549e192c218d0f0609	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00l6-9100000000-045f190926c18eb95193	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05o1-9200000000-6c549e192c218d0f0609	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9400000000-647ee7273b1211245f77	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	splash10-0002-1900000000-d62f4d3daa7625d42573	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5900000000-1250db2a0c197578fb4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9100000000-30796815da6d847bc888	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3900000000-12566dcfe874c1015c5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000000-a8164e301b87ef9a7180	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-7ef7e7467b8fd8b4411d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-9400000000-7ea1d82e221a84d56f03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-9000000000-cf56e8724981e47b9ed7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9000000000-732bfb819967673653cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9200000000-03a8e205d6a049356fe1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-995316cfd01233c46244	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00l6-9100000000-51cdcd6bcfa29c08c98f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum