methyl 2-methyloxane-2-carboxylate

• ChemBase ID: 56267
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1COC(CC1)(C)C(=O)OC
• Canonical SMILES: COC(=O)C1(C)CCCCO1
• InChI: InChI=1S/C8H14O3/c1-8(7(9)10-2)5-3-4-6-11-8/h3-6H2,1-2H3
• InChIKey: GISSCGULKPIPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyloxane-2-carboxylate
• IUPAC Traditional name: methyl 2-methyloxane-2-carboxylate
• Synonyms: Methyl 2-methyltetrahydro-2H-pyran-2-carboxylate

Database IDs

• MDL Number: MFCD12197760
• PubChem SID: 162061030
• PubChem CID: 12252327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2435151
• LogD (pH = 7.4): 1.2435151
• Log P: 1.2435151
• Molar Refractivity: 40.4668 cm^3
• Polarizability: 16.226404 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