methyl oxane-3-carboxylate

• ChemBase ID: 65016
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1COCC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCCOC1
• InChI: InChI=1S/C7H12O3/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3
• InChIKey: RWQWURYBHIADGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl oxane-3-carboxylate
• IUPAC Traditional name: methyl oxane-3-carboxylate
• Synonyms: Methyl tetrahydro-2H-pyran-3-carboxylate

Database IDs

• CAS Number: 18729-20-9
• MDL Number: MFCD09839011
• PubChem SID: 162030755
• PubChem CID: 13082554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4994616
• LogD (pH = 7.4): 0.4994616
• Log P: 0.4994616
• Molar Refractivity: 36.0095 cm^3
• Polarizability: 14.39813 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 97%