hexadecan-2-one

• ChemBase ID: 145450
• Molecular Formular: C16H32O
• Molecular Mass: 240.42468
• Monoisotopic Mass: 240.24531564
• SMILES: CCCCCCCCCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)C
• InChI: InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
• InChIKey: XCXKZBWAKKPFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecan-2-one
• IUPAC Traditional name: hexadecan-2-one
• Synonyms: Methyl tetradecyl ketone; 2-Hexadecanone; Cetan-2-one; Methyltetradecylketone; 2-Hexadecanone; 甲基十四烷基甲酮; 2-十六烷酮

Database IDs

• CAS Number: 18787-63-8
• EC Number: 242-571-0
• MDL Number: MFCD00042873
• Beilstein Number: 1769889
• PubChem SID: 162239656; 24863286
• PubChem CID: 29251

CALCULATED PROPERTIES

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1416397
• LogD (pH = 7.4): 6.1416397
• Log P: 6.1416397
• Molar Refractivity: 76.0337 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: 43-45 °C; 43-45 °C(lit.)
• Boiling Point: 138-140 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: MM0300000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)13COCH3

DETAILS

Sigma Aldrich - 374180

Packaging
1 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - H293550

2-Hexadecanone is a saturated long chain alkyl ketone. Studies show that 2-Hexadecanone is an excellent anticholesteremic that reduces serum cholesterol levels significantly without altering triglyceride levels. 2-Hexadecanone is a volatile constituent f

REFERENCES

• Wyrick, S. et al.: J. Med. Chem., 19, 219 (1976)
• Ohnishi, S. et al.: J. Agric. Food Chem., 32, 987 (1976)