1,3-Propylene oxide (CHEM017184)

Record Information
Version1.0
Creation Date2016-05-22 03:59:48 UTC
Update Date2026-08-22 13:28:00 UTC
Accession NumberCHEM017184
Identification
Common Name1,3-Propylene oxide
ClassSmall Molecule
Description
A saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-EpoxypropaneChEBI
1,3-Propylene oxideChEBI
1,3-Trimethylene oxideChEBI
Trimethylene oxideChEBI
Chemical FormulaC3H6O
Average Molecular Mass58.080 g/mol
Monoisotopic Mass58.042 g/mol
CAS Registry Number503-30-0
IUPAC Nameoxetane
Traditional Nameoxetane
SMILESC1COC1
InChI IdentifierInChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
InChI KeyAHHWIHXENZJRFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxetanes. Oxetanes are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxetanes
Sub ClassNot Available
Direct ParentOxetanes
Alternative Parents
Substituents
  • Oxetane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility178 g/LALOGPS
logP0.05ALOGPS
logP0.013ChemAxon
logS0.49ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.91 m³·mol⁻¹ChemAxon
Polarizability6.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0062143
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkOxetane
Chemspider IDNot Available
ChEBI ID30965
PubChem Compound ID10423
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=23937240
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24043139
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24715520