2-propylpropanedioic acid

• ChemBase ID: 70619
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(=O)(C(C(=O)O)CCC)O
• Canonical SMILES: CCCC(C(=O)O)C(=O)O
• InChI: InChI=1S/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
• InChIKey: VQDJODAWOFNASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpropanedioic acid
• IUPAC Traditional name: propylpropanedioic acid
• Synonyms: 2-Propylmalonic acid

Database IDs

• CAS Number: 616-62-6
• MDL Number: MFCD03840631
• PubChem SID: 162036334
• PubChem CID: 12027

CALCULATED PROPERTIES

• Acid pKa: 2.4961755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8089204
• LogD (pH = 7.4): -3.068262
• Log P: 1.1010064
• Molar Refractivity: 32.7643 cm^3
• Polarizability: 12.971139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%