Back to Compounds

Showing Compound Rhodinyl isovalerate (FDB016192)

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
DescriptionRhodinyl isovalerate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Rhodinyl isovalerate.
CAS Number7778-96-3
Structure
Thumb
MOLSDFPDBSMILESInChI
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSRhodinyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bti-9810000000-e81beb2542bd31deed0eSpectrum
Predicted GC-MSRhodinyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-5690000000-22af5fcac1c8b0ebc42f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9400000000-19a523538818d455e9ce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-789f37aec40989a24dcb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-7590000000-9e45d10a20bd27f5be452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgr-9810000000-54d7e612ac7ed44ba89d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9400000000-3c90ef7765aa158624802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0940000000-f923638b18adf7a62a372021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zg0-2910000000-09d43d2a220be2c74cbb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-9500000000-80a351182bb3afa8aad22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-9410000000-d4ad9700f925df6b2bde2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0012-9100000000-10cacee1b5c17976a0722021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-9000000000-0b72536eb5a73f5ca56c2021-09-25View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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