ContaminantDB: Geranyl 2-ethylbutyrate

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:47:25 UTC

Update Date

2016-11-09 01:19:18 UTC

Accession Number

CHEM031625

Identification

Common Name

Geranyl 2-ethylbutyrate

Class

Small Molecule

Description

Geranyl 2-ethylbutyrate is a flavouring ingredient.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Geranyl 2-ethylbutyric acid	Generator
(e)-3,7-Dimethyl-2,6-octadienyl 2-ethylbutanoate	HMDB
(e)-3,7-Dimethylocta-2,6-dienyl 2-ethylbutyrate	HMDB
3,7-Dimethylocta-2,6-dienyl 2-ethylbutanoate	HMDB
3,7-Dimethylocta-2,6-dienyl 2-ethylbutyrate	HMDB
FEMA 3339	HMDB
(2Z)-3,7-Dimethylocta-2,6-dien-1-yl 2-ethylbutanoic acid	Generator

Chemical Formula

C₁₆H₂₈O₂

Average Molecular Mass

252.392 g/mol

Monoisotopic Mass

252.209 g/mol

CAS Registry Number

73019-14-4

IUPAC Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-ethylbutanoate

Traditional Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-ethylbutanoate

SMILES

CCC(CC)C(=O)OC\C=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11-

InChI Key

PFVYLGTZGQUUOT-KAMYIIQDSA-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	0.02 g/L	ALOGPS
logP	5.68	ALOGPS
logP	5.08	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	9	ChemAxon
Refractivity	78.74 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06dr-9600000000-a4e474388cb8d9c5f7b2	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	splash10-0udr-5980000000-a4d02faa91c32e3065a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9700000000-acaa0598bc4f47892fab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-9000000000-4897114e77216d4403ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2590000000-86d8361632ac9b403fb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-5910000000-abab6b045b66c88f5b3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-9600000000-dd54c55527bee66f7bd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9410000000-b40eb8fe1341d026f8bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-a1735286614b97c4d29b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r6-9000000000-2561d052492424544496	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0920000000-90d518db9fc9f685be3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-0900000000-0e60b5f265d37b7fa0e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9100000000-466561d70afe387e4048	Spectrum