2,6-dimethyloxane-4-carboxylic acid

• ChemBase ID: 246048
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1(C(=O)O)CC(OC(C1)C)C
• Canonical SMILES: CC1CC(CC(O1)C)C(=O)O
• InChI: InChI=1S/C8H14O3/c1-5-3-7(8(9)10)4-6(2)11-5/h5-7H,3-4H2,1-2H3,(H,9,10)
• InChIKey: PMKAHDGEZAFUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyloxane-4-carboxylic acid
• IUPAC Traditional name: 2,6-dimethyloxane-4-carboxylic acid
• Synonyms: 2,6-dimethyloxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD20646382
• PubChem SID: 164301958
• PubChem CID: 69262009

CALCULATED PROPERTIES

• Acid pKa: 4.6019225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08203381
• LogD (pH = 7.4): -1.6940151
• Log P: 1.0308101
• Molar Refractivity: 40.232 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%