Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2015-07-20 23:26:50 UTC
Primary IDFDB016190
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRhodinyl butyrate
DescriptionRhodinyl butyrate 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 butyrate.
CAS Number141-15-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0095 g/LALOGPS
logP4.66ALOGPS
logP4.4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity67.79 m³·mol⁻¹ChemAxon
Polarizability28.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H26O2
IUPAC name3,7-dimethyloct-7-en-1-yl butanoate
InChI IdentifierInChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3
InChI KeyPYGYQOOIXMJQOJ-UHFFFAOYSA-N
Isomeric SMILESCCCC(=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
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSRhodinyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08ml-9710000000-efc0b051b6009d4a6674Spectrum
Predicted GC-MSRhodinyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5590000000-e8c0e2f16d2894e9db072017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9400000000-3b78ded71e89659a957a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-f4e3331f8cedf27194bb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-7390000000-5000a57d57f8913096d12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9210000000-a4b2b7fe7d664735d4572017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9200000000-ad999a199d49148b81292017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-9150000000-14a29cdcc773cd6cae932021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9100000000-8a81ee75687704f5fabb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-da19e0be010cfc058a152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-9310000000-bcbf66e5aa63a38abed02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9100000000-b1c2e163f779ba2538682021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4e1d06cd816e49de6af82021-09-23View Spectrum
NMRNot Available
ChemSpider ID55045
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61093
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37188
CRC / DFC (Dictionary of Food Compounds) IDKOO58-M:KOQ29-O
EAFUS ID3294
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034361
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference