2-(hexyloxy)acetic acid

• ChemBase ID: 271788
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C(=O)(O)COCCCCCC
• Canonical SMILES: CCCCCCOCC(=O)O
• InChI: InChI=1S/C8H16O3/c1-2-3-4-5-6-11-7-8(9)10/h2-7H2,1H3,(H,9,10)
• InChIKey: HJOGHUABHYACMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hexyloxy)acetic acid
• IUPAC Traditional name: (hexyloxy)acetic acid
• Synonyms: 2-(hexyloxy)acetic acid

Database IDs

• MDL Number: MFCD01098135
• PubChem SID: 164327698
• PubChem CID: 93845

CALCULATED PROPERTIES

• Acid pKa: 4.4680853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7464467
• LogD (pH = 7.4): -1.0190383
• Log P: 1.815569
• Molar Refractivity: 42.1727 cm^3
• Polarizability: 16.697071 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.254

Product Information

• Purity: 95%