methyl 3,6-dihydro-2H-pyran-4-carboxylate

• ChemBase ID: 64778
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C1C=C(CCO1)C(=O)OC
• Canonical SMILES: COC(=O)C1=CCOCC1
• InChI: InChI=1S/C7H10O3/c1-9-7(8)6-2-4-10-5-3-6/h2H,3-5H2,1H3
• InChIKey: CNYKIGVYXIGUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-dihydro-2H-pyran-4-carboxylate
• IUPAC Traditional name: methyl 3,6-dihydro-2H-pyran-4-carboxylate
• Synonyms: 3,6-Dihydro-2H-pyran-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 105772-14-3
• MDL Number: MFCD11706987
• PubChem SID: 162030517
• PubChem CID: 37819200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58318263
• LogD (pH = 7.4): 0.58318263
• Log P: 0.58318263
• Molar Refractivity: 36.8854 cm^3
• Polarizability: 14.148885 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: >95%