pentadecanedioic acid

• ChemBase ID: 302165
• Molecular Formular: C15H28O4
• Molecular Mass: 272.38042
• Monoisotopic Mass: 272.19875938
• SMILES: C(CCCCCCC(=O)O)CCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C15H28O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17)(H,18,19)
• InChIKey: BTZVDPWKGXMQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecanedioic acid
• IUPAC Traditional name: pentadecanedioic acid
• Synonyms: Pentadecanedioic acid; 十五烷二酸

Database IDs

• CAS Number: 1460-18-0
• EC Number: 000-000-0
• MDL Number: MFCD00039534
• Beilstein Number: 1711722

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1801615
• LogD (pH = 7.4): -0.33810875
• Log P: 4.491772
• Molar Refractivity: 74.148 cm^3
• Polarizability: 29.396608 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-114°C
• Boiling Point: 212°C/16mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• 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%