Common Name |
Geranyl 3-methylbutanoate
Description |
Neryl isovalerate is a constituent of numerous plant species Neryl isovalerate is a flavouring agent.Geranyl 3-methylbutanoate belongs to the family of Fatty Alcohol Esters. These are ester derivatives of a fatty alcohol.
Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29350 (Geranyl 3-methylbutanoate)
Synonyms |
Value |
Source |
(2E)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoateHMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-isovaleric acidHMDB
3,7-Dimethyl-isovalerate(e)-2,6-octadien-1-olHMDB
FEMA 2518HMDB
Geranyl isopentanoateHMDB
Geranyl isovalerateHMDB
trans-3,7-Dimethyl-2,6-octadienyl isopentanoateHMDB
Chemical Formlia |
C15H26O2
Average Molecliar Weight |
238.3657
Monoisotopic Molecliar Weight |
238.193280076
IUPAC Name |
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate
Traditional Name |
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate
CAS Registry Number |
109-20-6
SMILES |
CC(C)CC(=O)OCC=C(C)CCC=C(C)C
InChI Identifier |
InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9-
InChI Key |
SOUKTGNMIRUIQN-ZROIWOOFSA-N
Chemical Taxonomy |
Description |
This compound belongs to the class of chemical entities known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
Kingdom |
Chemical entities
Super Class |
Organic compounds
Class |
Lipids and lipid-like moleclies
Sub Class |
Fatty Acyls
Direct Parent |
Fatty alcohol esters
Alternative Parents |
Acyclic monoterpenoids
Fatty acid esters
Carboxylic acid esters
Monocarboxylic acids and derivatives
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
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
Molecliar Framework |
Aliphatic acyclic compounds
External Descriptors |
Wax monoesters (LMFA07010625 )
Ontology |
Status |
Expected but not Quantified
Origin |
Endogenous
Food
Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
Application |
Flavoring Agent
Nutrient
Stabilizers
Surfactants and Emlisifiers
Cellliar locations |
Extracellliar
Membrane
Physical Properties |
State |
Liquid
Experimental Properties |
Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties |
Property |
Value |
Source |
Water Solubility0.04 mg/mLALOGPS
logP5.4ALOGPS
logP4.38ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity74.11 m3·mol-1ChemAxon
Polarizability29.36 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
Spectra |
Spectra |
Spectrum Type |
Description |
Splash Key |
|
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
Biological Properties |
Cellliar Locations |
Extracellliar
Membrane
Biofluid Locations |
Not Available
Tissue Location |
Not Available
Pathways |
Not Available
Normal Concentrations |
Not Available |
Abnormal Concentrations |
|
Not Available
Associated Disorders and Diseases |
Disease References |
None
Associated OMIM IDs |
None
External Links |
DrugBank ID |
Not Available
DrugBank Metabolite ID |
Not Available
Phenol Explorer Compound ID |
Not Available
Phenol Explorer Metabolite ID |
Not Available
FoodDB ID |
FDB000416
KNApSAcK ID |
Not Available
Chemspider ID |
4934416
KEGG Compound ID |
Not Available
BioCyc ID |
Not Available
BiGG ID |
Not Available
Wikipedia Link |
Not Available
NuGOwiki Link |
HMDB29350
Metagene Link |
HMDB29350
METLIN ID |
Not Available
PubChem Compound |
6429039
PDB ID |
Not Available
ChEBI ID |
Not Available
Product: ITSA-1
References |
Synthesis Reference |
Not Available |
Material Safety Data Sheet (MSDS) |
Not Available |
General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 8258837