2-methyloxane-2-carboxylic acid

• ChemBase ID: 56268
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1COC(CC1)(C)C(=O)O
• Canonical SMILES: OC(=O)C1(C)CCCCO1
• InChI: InChI=1S/C7H12O3/c1-7(6(8)9)4-2-3-5-10-7/h2-5H2,1H3,(H,8,9)
• InChIKey: KUHXTIPLGHIAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxane-2-carboxylic acid
• IUPAC Traditional name: 2-methyloxane-2-carboxylic acid
• Synonyms: 2-Methyltetrahydro-2H-pyran-2-carboxylic acid

Database IDs

• CAS Number: 4180-13-6
• MDL Number: MFCD09864362
• PubChem SID: 162061031
• PubChem CID: 12939291

CALCULATED PROPERTIES

• Acid pKa: 4.0542955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35980693
• LogD (pH = 7.4): -2.0294828
• Log P: 1.0976211
• Molar Refractivity: 35.6977 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false