heptadecan-4-one

• ChemBase ID: 295986
• Molecular Formular: C17H34O
• Molecular Mass: 254.45126
• Monoisotopic Mass: 254.26096571
• SMILES: CCCCCCCCCCCCCC(=O)CCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)CCC
• InChI: InChI=1S/C17H34O/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(18)15-4-2/h3-16H2,1-2H3
• InChIKey: UIDOOQRSFZDBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecan-4-one
• IUPAC Traditional name: heptadecan-4-one
• Synonyms: n-Propyl n-tridecyl ketone; 4-Heptadecanone; 4-十七烷酮

Database IDs

• CAS Number: 53685-77-1
• EC Number: 258-705-6
• MDL Number: MFCD00026599
• PubChem SID: 180681517
• PubChem CID: 98675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.8421755
• LogD (pH = 7.4): 6.8421755
• Log P: 6.8421755
• Molar Refractivity: 80.6606 cm^3
• Polarizability: 32.15646 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 39-41°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%