Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2015-07-20 23:26:48 UTC
Primary IDFDB016189
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRhodinyl propionate
DescriptionFlavouring ingredient
CAS Number105-89-5
Structure
Thumb
Synonyms
SynonymSource
Rhodinyl propionic acidGenerator
3,7-Dimethyl-7-octen-1-yl propanoateHMDB
3,7-Dimethyl-7-octen-1-yl propionateHMDB
7-Octen-1-ol, 3,7-dimethyl-, propanoateHMDB
7-Octen-1-ol, 3,7-dimethyl-, propionateHMDB
FEMA 2986HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP4.33ALOGPS
logP3.95ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity63.19 m³·mol⁻¹ChemAxon
Polarizability26.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H24O2
IUPAC name3,7-dimethyloct-7-en-1-yl propanoate
InChI IdentifierInChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3
InChI KeyHIOFEMJTKIEZFX-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OCCC(C)CCCC(C)=C
Average Molecular Weight212.3285
Monoisotopic Molecular Weight212.177630012
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 73.54%; H 11.39%; O 15.07%DFC
Melting PointNot Available
Boiling PointBp14 122°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, Positivesplash10-0a4i-9600000000-2f33c8702d4fa9f5ecbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-7980000000-efbc0c37e2b61df891b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9500000000-fd1e286f851129d3c48dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9100000000-feaeabbc64e8a66caefcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-8390000000-34be5e60f6231333802cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9210000000-6511eaa67d0c61b9727eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-8436d54dd77ee26000b0View in MoNA
ChemSpider ID7493
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7781
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37187
CRC / DFC (Dictionary of Food Compounds) IDKOO58-M:KOQ28-N
EAFUS ID3299
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034381
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
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
geranium
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
verbena
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference