heptadecan-2-one

• ChemBase ID: 152034
• Molecular Formular: C17H34O
• Molecular Mass: 254.45126
• Monoisotopic Mass: 254.26096571
• SMILES: CCCCCCCCCCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)C
• InChI: InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3
• InChIKey: TVTCXPXLRKTHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecan-2-one
• IUPAC Traditional name: 2-heptadecanone
• Synonyms: Methyl pentadecyl ketone; 2-Heptadecanone; Pentadecyl Methyl Ketone; 2-Heptadecanone; 甲基十五烷基甲酮; 十七烷酮

Database IDs

• CAS Number: 2922-51-2
• MDL Number: MFCD00026615
• Beilstein Number: 1707134
• PubChem SID: 24873855; 162246180
• PubChem CID: 18027

CALCULATED PROPERTIES

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5862083
• LogD (pH = 7.4): 6.5862083
• Log P: 6.5862083
• Molar Refractivity: 80.6347 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: 47-50 °C

Safety Information

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

Product Information

• Purity: ≥99.0% (GC)
• Linear Formula: CH3CO(CH2)14CH3

DETAILS

Sigma Aldrich - 51592

Packaging
1 g in glass bottle

Toronto Research Chemicals - H278800

2-Heptadecanone is a saturated long chain alkyl ketone. 2-Heptadecanone is a volatile constituent found in cooked meats as well as in essential oils from various flowers and plants.

REFERENCES

• Watanabe, I. et al.: Dev. Food Sci., 18, 425 (1988)
• Ansorena, D. et al.: Food Res. Int., 34, 67 (1988)