ContaminantDB: CITRONELLYL BUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:52 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005169

Identification

Common Name

CITRONELLYL BUTYRATE

Class

Small Molecule

Description

Citronellyl butyrate is found in citrus. Citronellyl butyrate is a constituent of Ceylon citronella oil, tomato, orange juice and passion fruit juice. Citronellyl butyrate 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 butyric acid	Generator
(1)-3,7-Dimethyloct-6-enyl butyrate	HMDB
3,7-Dimethyl-6-octen-1-yl butyrate	HMDB
3,7-Dimethyl-6-octenyl butanoate	HMDB
Butanoic acid, 3,7-dimethyl-6-octen-1-yl ester	HMDB
Butanoic acid, 3,7-dimethyl-6-octenyl ester	HMDB
Butyric acid, 3,7-dimethyl-6-octenyl ester (8ci)	HMDB
Butyric acid, ester with citronellol	HMDB
e275	HMDB
FEMA 2312	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Mass

226.355 g/mol

Monoisotopic Mass

226.193 g/mol

CAS Registry Number

141-16-2

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3

InChI Key

XQPZQXTWYZAXAK-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	0.012 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.34	ChemAxon
logS	-4.3	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	68.87 m³·mol⁻¹	ChemAxon
Polarizability	28.23 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-adf929332f117b653cc7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-008a-9300000000-5190c6b3c8ba0a74d864	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00rx-9100000000-adf929332f117b653cc7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-008a-9300000000-5190c6b3c8ba0a74d864	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08ml-9700000000-7d5d14e3eb0c9f976b01	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	splash10-004i-6790000000-64129f846c392693a12f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9400000000-c87498cf8b86d83caebb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9100000000-d179c931bebfdf1013e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-8390000000-589cf0d48808257d7503	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9210000000-ceef9b887d1536dede0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9200000000-6b5f1d9d65f23e6a0218	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9410000000-cf68e31282a3c420cb06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9100000000-3bfc83fa7e692db01327	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1a9af3c97dee98985f83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-9150000000-14a29cdcc773cd6cae93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9100000000-8a81ee75687704f5fabb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9100000000-3afdaf99261e44f0258a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00rx-9100000000-a242f53795353291cf70	Spectrum