Record Information
Version1.0
Creation date2010-04-08 22:05:54 UTC
Update date2019-11-26 02:59:28 UTC
Primary IDFDB003663
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropene
DescriptionPropene, also known as 1-propylene or methylethene, is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Propene can be found in soft-necked garlic, which makes propene a potential biomarker for the consumption of this food product.
CAS Number115-07-1
Structure
Thumb
Synonyms
SynonymSource
1-PropeneChEBI
1-PropyleneChEBI
CH2=ch-CH3ChEBI
MethyletheneChEBI
MethylethyleneChEBI
PropyleneChEBI
R-1270ChEBI
IsopropylideneMeSH
1-Propene, homopolymerbiospider
1-Propene, homopolymer, isotacticbiospider
CH3CH=CH2biospider
Hydrocarbons, C3biospider
Polipropene 25biospider
Polypropylenebiospider
Polypropylene, isotacticbiospider
Polypropylene, isotaticbiospider
Polypropylene, methyl-PSS nanoreinforcedbiospider
Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-,(11β)-biospider
prop-1-enebiospider
Propene, purebiospider
Propylene, various gradesbiospider
Predicted Properties
PropertyValueSource
Water Solubility3.35 g/LALOGPS
logP1.68ALOGPS
logP1.49ChemAxon
logS-1.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.65 m³·mol⁻¹ChemAxon
Polarizability5.54 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H6
IUPAC nameprop-1-ene
InChI IdentifierInChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
InChI KeyQQONPFPTGQHPMA-UHFFFAOYSA-N
Isomeric SMILESCC=C
Average Molecular Weight42.0797
Monoisotopic Molecular Weight42.046950192
Classification
Description belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-185 oC
Boiling PointNot Available
Experimental Water Solubility0.2 mg/mL at 25 oCMCAULIFFE,C (1966)
Experimental logP1.77HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-1aae9835c281eac26652JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-63985651310ecedbc59dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-3d853b8a6465e971d1b7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-9e2a1dc0ca2b4aaa0ce9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-c1105b5989105a57f3eeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-2da0c2782857e1766f5aJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC11505
Pubchem Compound ID8252
Pubchem Substance IDNot Available
ChEBI ID16052
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDPROPENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).