Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2015-07-20 22:19:17 UTC
Primary IDFDB008171
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyloxirane
DescriptionEtherification agent for food starch
CAS Number75-56-9
Structure
Thumb
Synonyms
SynonymSource
1,2-Propylene oxideChEBI
2,3-EpoxypropaneChEBI
EpoxypropaneChEBI
MethyloxacyclopropaneChEBI
Propylene oxideChEBI
(+/-)-methyloxiraneHMDB
(+/-)-propylene oxideHMDB
(S)-(-)-Propylene oxideHMDB
1,2-Epoxy-propaneHMDB
1,2-EpoxypropaneHMDB
2-Methyl oxiraneHMDB
2-Methyl-oxiraneHMDB
2-MethyloxiranHMDB
2-MethyloxiraneHMDB
3-Methyl-1,2-epoxypropaneHMDB
AD 6 (suspending agent)HMDB
EpihydrinHMDB
Epoxy-propaneHMDB
Methyl ethylene oxideHMDB
Methyl oxiraneHMDB
Methyl-(S)-oxiraneHMDB
Methyl-ethylene oxideHMDB
Methyl-oxiraneHMDB
Methylethylene oxideHMDB
Oxyde de propyleneHMDB
Propene oxideHMDB
Propylene epoxideHMDB
PropyleneoxideHMDB
S(-)-MethyloxiraneHMDB
Propene epoxideHMDB
MethyloxiraneChEBI
(s)-(-)-propylene oxidebiospider
2-methyloxiranebiospider
Ethylene oxide, methyl-biospider
Oxirane, 2-methyl-biospider
Oxirane, methyl-biospider
Oxirane, methyl-, (s)-biospider
Propane, 1,2-epoxy-biospider
Propane, epoxy-biospider
Propylene oxide [UN1280] [Flammable liquid]biospider
S(-)-methyloxiranebiospider
Predicted Properties
PropertyValueSource
Water Solubility201 g/LALOGPS
logP0.04ALOGPS
logP0.37ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.46 m³·mol⁻¹ChemAxon
Polarizability6.33 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H6O
IUPAC name2-methyloxirane
InChI IdentifierInChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3
InChI KeyGOOHAUXETOMSMM-UHFFFAOYSA-N
Isomeric SMILESCC1CO1
Average Molecular Weight58.0791
Monoisotopic Molecular Weight58.041864814
Classification
Description belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting Point-111.9 oC
Boiling PointNot Available
Experimental Water Solubility590 mg/mL at 25 oCBOGYO,DA et al. (1980)
Experimental logP0.03HANSCH,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 Key
ChemSpider ID6138
ChEMBL IDNot Available
KEGG Compound IDC15508
Pubchem Compound ID6378
Pubchem Substance IDNot Available
ChEBI ID38685
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31558
CRC / DFC (Dictionary of Food Compounds) IDDDB69-F:DDB69-F
EAFUS ID3215
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1279141
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
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  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