2-butoxypropanoic acid

• ChemBase ID: 264465
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)(C(OCCCC)C)O
• Canonical SMILES: CC(C(=O)O)OCCCC
• InChI: InChI=1S/C7H14O3/c1-3-4-5-10-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: LXSVWFRZICUOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxypropanoic acid
• IUPAC Traditional name: 2-butoxypropanoic acid
• Synonyms: 2-butoxypropanoic acid

Database IDs

• MDL Number: MFCD11625280
• PubChem SID: 164320375
• PubChem CID: 13668407

CALCULATED PROPERTIES

• Acid pKa: 4.3490663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31643033
• LogD (pH = 7.4): -1.431538
• Log P: 1.495196
• Molar Refractivity: 37.4646 cm^3
• Polarizability: 14.867777 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.505

Product Information

• Purity: 95%