pentadecan-2-one

• ChemBase ID: 140008
• Molecular Formular: C15H30O
• Molecular Mass: 226.3981
• Monoisotopic Mass: 226.22966558
• SMILES: CCCCCCCCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCC(=O)C
• InChI: InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
• InChIKey: CJPNOLIZCWDHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecan-2-one
• IUPAC Traditional name: 2-pentadecanone
• Synonyms: Methyl tridecyl ketone; 2-Pentadecanone; Methyl n-tridecyl ketone; Pentadecan-2-one; 甲基十三烷基甲酮; 2-十五烷酮; 2-十五酮

Database IDs

• CAS Number: 2345-28-0
• EC Number: 219-064-8
• MDL Number: MFCD00053712
• Beilstein Number: 1764872
• PubChem SID: 162234253; 24901861; 24887011
• PubChem CID: 61303
• FEMA ID: 3724
• Council of Europe Number: 11808
• Flavis Number: 7.137

CALCULATED PROPERTIES

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.697071
• LogD (pH = 7.4): 5.697071
• Log P: 5.697071
• Molar Refractivity: 71.4327 cm^3
• Polarizability: 28.463512 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 37-41 °C; 37-41 °C(lit.); 37-41°C
• Boiling Point: 293 °C(lit.); 293-294°C
• Flash Point: 113 °C; 144°C(291°F); 235.4 °F
• Density: 0.82

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.5%; 97%
• Grade: FG; Halal; Kosher
• Linear Formula: CH3CO(CH2)12CH3

DETAILS

Sigma Aldrich - W372404

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

Sigma Aldrich - 76535

Packaging
1 g in glass bottle