ContaminantDB: CITRONELLYL PROPIONATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:54 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005173

Identification

Common Name

CITRONELLYL PROPIONATE

Class

Small Molecule

Description

Citronellyl propionate is found in garden tomato. Citronellyl propionate is a flavouring ingredient. Citronellyl propionate is a constituent of tomato.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Citronellyl propionic acid	Generator
(+)-3,7-Dimethyloct-6-enyl propionate	HMDB
(1)-3,7-Dimethyloct-6-enyl propionate	HMDB
3,7-Dimethyl-6-octen-1-ol propanoate	HMDB
3,7-Dimethyl-6-octen-1-yl propanoate	HMDB
3,7-Dimethyl-6-octen-1-yl propionate	HMDB
3,7-Dimethyl-6-octenyl propionate	HMDB
6-Octen-1-ol, 3,7-dimethyl-, 1-propanoate	HMDB
6-Octen-1-ol, 3,7-dimethyl-, propanoate	HMDB
6-Octen-1-ol, 3,7-dimethyl-, propionate	HMDB
6-Octen-1-ol, 3,7-dimethyl-, propionate (7ci,8ci)	HMDB
Citronellyl N-proprionate	HMDB
Citronellyl propanoate	HMDB
Citronellyl propianoate	HMDB
e410	HMDB
FEMA 2316	HMDB
Methyl diphenylphosphite	HMDB
Propionic acid, ester with citronellol	HMDB
Propionic acid, ester with citronellol (6ci)	HMDB

Chemical Formula

C₁₃H₂₄O₂

Average Molecular Mass

212.329 g/mol

Monoisotopic Mass

212.178 g/mol

CAS Registry Number

141-14-0

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3

InChI Key

POPNTVRHTZDEBW-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

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	0.028 g/L	ALOGPS
logP	4.54	ALOGPS
logP	3.89	ChemAxon
logS	-3.9	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	8	ChemAxon
Refractivity	64.26 m³·mol⁻¹	ChemAxon
Polarizability	26.47 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)	splash10-05o1-9100000000-717a571be4855f62445f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05o1-9100000000-717a571be4855f62445f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9700000000-6aa782e1f4362513145b	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	splash10-03di-7890000000-1a716286a62de3837aa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9500000000-8ee88aeff8fba827b98f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9100000000-1953135c14f3bdf0258a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-8390000000-93232066141865cdec96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9310000000-03fdf9162ca6a0fc27fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-741737fcaf4e466958ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-82bfb2e6959065e61fb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-309667360d8be6a32cca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apl-9000000000-a8eb49da1acdd37246e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9010000000-fb84395adbfad35df46d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-284626b2ec70c866dc53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9200000000-c32accb35be723c8ab96	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-067l-9100000000-d3923dca21c1b29b6ec7	Spectrum