4-acetyl-4-methylheptanedioic acid

• ChemBase ID: 295975
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: CC(=O)C(C)(CCC(=O)O)CCC(=O)O
• Canonical SMILES: CC(=O)C(CCC(=O)O)(CCC(=O)O)C
• InChI: InChI=1S/C10H16O5/c1-7(11)10(2,5-3-8(12)13)6-4-9(14)15/h3-6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: LYBQMKJABQTTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-4-methylheptanedioic acid
• IUPAC Traditional name: 4-acetyl-4-methylheptanedioic acid
• Synonyms: 4-Acetyl-4-methylheptanedioic acid; 3-Acetyl-3-methylpentane-1,5-dicarboxylic acid; 4-Acetyl-4-methylpimelic acid; 4-乙酰-4-甲基庚二酸

Database IDs

• CAS Number: 19830-09-2
• MDL Number: MFCD00052871
• Beilstein Number: 1789115
• PubChem SID: 180681506
• PubChem CID: 407651

CALCULATED PROPERTIES

• Acid pKa: 4.00349
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2961774
• LogD (pH = 7.4): -4.7673945
• Log P: 1.0436074
• Molar Refractivity: 51.632 cm^3
• Polarizability: 20.385193 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125°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: 97%