Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2015-07-20 23:26:51 UTC
Primary IDFDB016192
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRhodinyl isovalerate
DescriptionFlavouring ingredient
CAS Number7778-96-3
Structure
Thumb
Synonyms
SynonymSource
Rhodinyl isovaleric acidGenerator
(-)-3,7-Dimethyl-7-octen-1-yl isovalerateHMDB
(S)-3,7,-Dimethyl-7-octenyl 3-methylbutanoateHMDB
(S)-3,7-Dimethyloct-7-enyl isovalerateHMDB
3,7-Dimethyl-7-octen-1-yl 3-methylbutanoateHMDB
3,7-Dimethyl-7-octenyl ester(-)-isovaleric acidHMDB
Butanoic acid, 3-methyl-, (3S)-3,7-dimethyl-7-octenyl esterHMDB
FEMA 2987HMDB
3,7-Dimethyl-7-octen-1-yl isovalerate, (-)-biospider
3,7,-Dimethyl-7-octenyl 3-methylbutanoate, (S)-biospider
Isovaleric acid, 3,7-dimethyl-7-octenyl ester, (-)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0056 g/LALOGPS
logP4.7ALOGPS
logP4.68ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity72.34 m³·mol⁻¹ChemAxon
Polarizability30.37 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H28O2
IUPAC name3,7-dimethyloct-7-en-1-yl 3-methylbutanoate
InChI IdentifierInChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3
InChI KeyOZAWINZSOFVOBJ-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)OCCC(C)CCCC(C)=C
Average Molecular Weight240.3816
Monoisotopic Molecular Weight240.20893014
Classification
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 11.74%; O 13.31%DFC
Melting PointNot Available
Boiling PointBp14 147°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 0.88DFC
Refractive Indexn20D 1.4465DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bti-9810000000-e81beb2542bd31deed0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-5690000000-22af5fcac1c8b0ebc42fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9400000000-19a523538818d455e9ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-789f37aec40989a24dcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-7590000000-9e45d10a20bd27f5be45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgr-9810000000-54d7e612ac7ed44ba89dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9400000000-3c90ef7765aa15862480View in MoNA
ChemSpider ID17332816
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16204529
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37190
CRC / DFC (Dictionary of Food Compounds) IDKOO58-M:KOQ31-J
EAFUS ID3297
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034391
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sensual
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
red rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference