Record Information
Version1.0
Creation Date2016-05-19 01:38:37 UTC
Update Date2016-11-09 01:09:18 UTC
Accession NumberCHEM004242
Identification
Common Name1,3-Pentadiene
ClassSmall Molecule
DescriptionAn alkadiene consisting of pentane with the two double bonds located at positions 1 and 3.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
(e)-CH2=chch=chch3ChEBI
PiperyleneChEBI
trans-1,3-PentadieneChEBI
trans-1-MethylbutadieneChEBI
trans-Penta-1,3-dieneChEBI
trans-PiperyleneChEBI
1,3-PentadieneMeSH
1,3-Pentadiene, (Z)-isomerMeSH
Chemical FormulaC5H8
Average Molecular Mass68.119 g/mol
Monoisotopic Mass68.063 g/mol
CAS Registry Number504-60-9
IUPAC Name(3E)-penta-1,3-diene
Traditional Name1,3-pentadiene (E)
SMILES[H]\C(C)=C(\[H])C=C
InChI IdentifierInChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+
InChI KeyPMJHHCWVYXUKFD-SNAWJCMRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkadienes
Alternative Parents
Substituents
  • Alkadiene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP2.65ALOGPS
logP2.02ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.97 m³·mol⁻¹ChemAxon
Polarizability8.79 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-cfa2163070a276dfa8f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-abf58f1c74435136bc81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-db2495cc81035170e646Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-c9542c33cc8bc3752d21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-748a9309c1a76a36f582Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-397e2ec030cfa13ad623Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9000000000-5e03c779c5496bc15074Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062165
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID74165
PubChem Compound ID62204
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11535090
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18039817
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20121122