tridecan-4-one

• ChemBase ID: 295954
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: CCCCCCCCCC(=O)CCC
• Canonical SMILES: CCCCCCCCCC(=O)CCC
• InChI: InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3-12H2,1-2H3
• InChIKey: JWSRUPAFLPWLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecan-4-one
• IUPAC Traditional name: tridecan-4-one
• Synonyms: n-Propyl n-nonyl ketone; 4-Tridecanone; 4-十三烷酮

Database IDs

• CAS Number: 26215-90-7
• EC Number: 247-519-0
• MDL Number: MFCD00027351
• PubChem SID: 180681485
• PubChem CID: 98673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.063901
• LogD (pH = 7.4): 5.063901
• Log P: 5.063901
• Molar Refractivity: 62.2566 cm^3
• Polarizability: 24.77089 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 18-19°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%