4-ethyloxane-4-carboxylic acid

• ChemBase ID: 248264
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C1(CC)CCOCC1)O
• Canonical SMILES: CCC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C8H14O3/c1-2-8(7(9)10)3-5-11-6-4-8/h2-6H2,1H3,(H,9,10)
• InChIKey: CLCAVUAOBMQZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyloxane-4-carboxylic acid
• IUPAC Traditional name: 4-ethyloxane-4-carboxylic acid
• Synonyms: 4-ethyloxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD12406612
• PubChem SID: 164304174
• PubChem CID: 62905587

CALCULATED PROPERTIES

• Acid pKa: 4.5537667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20657682
• LogD (pH = 7.4): -1.5667651
• Log P: 1.198243
• Molar Refractivity: 40.4964 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%