heptadecan-9-one

• ChemBase ID: 251321
• Molecular Formular: C17H34O
• Molecular Mass: 254.45126
• Monoisotopic Mass: 254.26096571
• SMILES: O=C(CCCCCCCC)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)CCCCCCCC
• InChI: InChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
• InChIKey: WTJKUFMLQFLJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecan-9-one
• IUPAC Traditional name: 9-heptadecanone
• Synonyms: heptadecan-9-one; Di-n-octyl ketone; Pelargone; 9-Heptadecanone; 9-十七酮

Database IDs

• CAS Number: 540-08-9
• EC Number: 208-734-5
• MDL Number: MFCD00009573
• Beilstein Number: 1707117
• PubChem SID: 164307231
• PubChem CID: 10887

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: 51 - 53°C; 51-53°C
• Boiling Point: 250-253°C
• Hydrophobicity(logP): 7.198

Safety Information

• RTECS: MI3925000
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%