hexadecan-3-one

• ChemBase ID: 108303
• Molecular Formular: C16H32O
• Molecular Mass: 240.42468
• Monoisotopic Mass: 240.24531564
• SMILES: CCCCCCCCCCCCCC(=O)CC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)CC
• InChI: InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3-15H2,1-2H3
• InChIKey: LTMXHUUHBSCKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecan-3-one
• IUPAC Traditional name: 3-hexadecanone
• Synonyms: 3-Hexadecanone; ETHYL n-TRIDECYL KETONE; Ethyl n-tridecyl ketone; 乙基十三烷基甲酮; 3-十六酮

Database IDs

• CAS Number: 18787-64-9
• EC Number: 242-572-6
• MDL Number: MFCD00048458
• Beilstein Number: 1769865
• PubChem SID: 24895795; 162094200
• PubChem CID: 87789

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.397607
• LogD (pH = 7.4): 6.397607
• Log P: 6.397607
• Molar Refractivity: 76.0596 cm^3
• Polarizability: 30.309954 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 41-45°C
• Boiling Point: 140°C/2mm

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 95%

DETAILS

MP Biomedicals - 05206864

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H7504

包装
10 g in poly bottle