methyl 3-methyloxirane-2-carboxylate

• ChemBase ID: 174573
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C1(C(O1)C(=O)OC)C
• Canonical SMILES: COC(=O)C1OC1C
• InChI: InChI=1S/C5H8O3/c1-3-4(8-3)5(6)7-2/h3-4H,1-2H3
• InChIKey: UZVPEDADFDGCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyloxirane-2-carboxylate
• IUPAC Traditional name: methyl 3-methyloxirane-2-carboxylate
• Synonyms: 3-Methyl-2-oxiranecarboxylic Acid Methyl Ester; 2,3-Epoxybutyric Acid Methyl Ester; Methyl Epoxycrotonate

Database IDs

• CAS Number: 2980-48-5
• PubChem SID: 164230483
• PubChem CID: 547678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20543317
• LogD (pH = 7.4): 0.20543317
• Log P: 0.20543317
• Molar Refractivity: 26.0613 cm^3
• Polarizability: 10.756112 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - M338610

Epoxidation of unsaturated acids or esters was effected by Methylomonas methanica, Methylosinus trichosporium, Methylocystis parvus, or Methylococcus capsulatus.