Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2015-07-20 23:26:51 UTC
Primary IDFDB016191
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRhodinyl isobutyrate
DescriptionFlavouring ingredient
CAS Number138-23-8
Structure
Thumb
Synonyms
SynonymSource
Rhodinyl isobutyric acidGenerator
3,7-Dimethyl-7-octen-1-yl 2-methylpropionateHMDB
3,7-Dimethyl-7-octen-1-yl isobutyrateHMDB
3,7-Dimethyl-7-octenyl 2-methylpropanoateHMDB
3,7-Dimethyloct-7-enyl isobutyrateHMDB
FEMA 2983HMDB
Isobutyric acid, 3,7-dimethyl-7-octenyl esterHMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octen-1-yl esterHMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octenyl esterHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.46ALOGPS
logP4.49ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity67.77 m³·mol⁻¹ChemAxon
Polarizability28.48 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H26O2
IUPAC name3,7-dimethyloct-7-en-1-yl 2-methylpropanoate
InChI IdentifierInChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3
InChI KeyKHCGLDOOFYZQKU-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(=O)OCCC(C)CCCC(C)=C
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
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
  • 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.29%; H 11.58%; O 14.14%DFC
Melting PointNot Available
Boiling PointBp 260°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06xx-9600000000-e27618e351dfa63ce0d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4590000000-d6d7186309d2642bf85fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9510000000-98a4d0caf1302dc91cd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0603-9000000000-6370215d68cbab0d5a5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3290000000-c8294369434bd588171bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9120000000-23df5ba8c9e40885f5fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9200000000-4af78ae38bbdd7a4555eView in MoNA
ChemSpider ID55039
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61085
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37189
CRC / DFC (Dictionary of Food Compounds) IDKOO58-M:KOQ30-I
EAFUS ID3296
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference