ContaminantDB: CITRONELLYL ISOBUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:53 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005171

Identification

Common Name

CITRONELLYL ISOBUTYRATE

Class

Small Molecule

Description

Citronellyl isobutyrate is found in herbs and spices. Citronellyl isobutyrate is a constituent of Ceylon citronella oil. Citronellyl isobutyrate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Citronellyl isobutyric acid	Generator
3,7-Dimethyl-6-octen-1-yl 2-methylpropanoate	HMDB
3,7-Dimethyl-6-octen-1-yl isobutyrate	HMDB
3,7-Dimethyl-6-octenyl 2-methylpropanoate	HMDB
3,7-Dimethyl-6-octenyl isobutyrate	HMDB
3,7-Dimethyl-6-octenyl methylpropionate	HMDB
3,7-Dimethyloct-6-enyl isobutyrate	HMDB
Citronellyl 2-methylpropanoate	HMDB
Citronellyl isobutanoate	HMDB
FEMA 2313	HMDB
Isobutyric acid, 3,7-dimethyl-6-octenyl ester	HMDB
Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8ci)	HMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester	HMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl	HMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Mass

226.355 g/mol

Monoisotopic Mass

226.193 g/mol

CAS Registry Number

97-89-2

IUPAC Name

3,7-dimethyloct-6-en-1-yl 2-methylpropanoate

Traditional Name

3,7-dimethyloct-6-en-1-yl 2-methylpropanoate

SMILES

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

InChI Identifier

InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3

InChI Key

ZGPPERKMXSGYRK-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	0.019 g/L	ALOGPS
logP	4.86	ALOGPS
logP	4.44	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-7.1	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	68.84 m³·mol⁻¹	ChemAxon
Polarizability	28.35 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)	splash10-00rx-9100000000-a6ccc17946f97bcd2f3d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00rx-9100000000-a6ccc17946f97bcd2f3d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-10e870fbfc21a4db1efe	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-5690000000-69c546a8c324a6d6e37e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9510000000-07d542dc490a0e9765e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0603-9000000000-3ab69aa5031b8140ba87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-3290000000-7091c18a4e3253764342	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9220000000-5e623c4c346bc7fb70d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9200000000-3d821da99afbfebf8e77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9120000000-805cbab6fe7ee0962de3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-a53fc6e3c901b8f08802	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-f854ad9a4431e005872a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9410000000-a258f1427f2cac4f05b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-86e34155887f56e5060f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l6-9000000000-16cc25abbb3617e87956	Spectrum