dipropylpropanedioic acid

• ChemBase ID: 294198
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: O=C(O)C(CCC)(CCC)C(=O)O
• Canonical SMILES: CCCC(C(=O)O)(C(=O)O)CCC
• InChI: InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: DIRSQLKNZQKDBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dipropylpropanedioic acid
• IUPAC Traditional name: dipropylpropanedioic acid
• Synonyms: 2,2-Dipropylmalonic acid; Di-n-propylmalonic acid; 二正丙基丙二酸

Database IDs

• CAS Number: 1636-27-7
• EC Number: 216-664-1
• MDL Number: MFCD00051476
• Beilstein Number: 1775937
• PubChem SID: 180679729
• PubChem CID: 74221

CALCULATED PROPERTIES

• Acid pKa: 2.4589114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37967315
• LogD (pH = 7.4): -1.3088405
• Log P: 2.546158
• Molar Refractivity: 46.4673 cm^3
• Polarizability: 18.41525 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%