| 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