methyl 4-methyloxane-4-carboxylate

• ChemBase ID: 797712
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: O1CCC(CC1)(C(=O)OC)C
• Canonical SMILES: COC(=O)C1(C)CCOCC1
• InChI: InChI=1S/C8H14O3/c1-8(7(9)10-2)3-5-11-6-4-8/h3-6H2,1-2H3
• InChIKey: LWZSTDVWNKMIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyloxane-4-carboxylate
• IUPAC Traditional name: methyl 4-methyloxane-4-carboxylate
• Synonyms: 4-Methyl-tetrahydro-pyran-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 443912-70-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89956844
• LogD (pH = 7.4): 0.89956844
• Log P: 0.89956844
• Molar Refractivity: 40.6645 cm^3
• Polarizability: 16.226404 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%