4-methyloxane-4-carboxylic acid

• ChemBase ID: 63444
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(C(=O)O)(C)CCOCC1
• Canonical SMILES: OC(=O)C1(C)CCOCC1
• InChI: InChI=1S/C7H12O3/c1-7(6(8)9)2-4-10-5-3-7/h2-5H2,1H3,(H,8,9)
• InChIKey: VZWFVINYTCLXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloxane-4-carboxylic acid
• IUPAC Traditional name: 4-methyloxane-4-carboxylic acid
• Synonyms: 4-Methyltetrahydro-2H-pyran-4-carboxylic acid; 4-methyloxane-4-carboxylic acid

Database IDs

• CAS Number: 233276-38-5
• MDL Number: MFCD11977785
• PubChem SID: 162029183
• PubChem CID: 11571820

CALCULATED PROPERTIES

• Acid pKa: 4.460296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3225552
• LogD (pH = 7.4): -2.087131
• Log P: 0.7536744
• Molar Refractivity: 35.8954 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.043

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%