decan-2-one

• ChemBase ID: 108832
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CCCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCCC(=O)C
• InChI: InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
• InChIKey: ZAJNGDIORYACQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decan-2-one
• IUPAC Traditional name: 2-decanone
• Synonyms: 2-DECANONE; Decan-2-one; Methyl octyl ketone; 2-Decanone; Methyl n-octyl ketone; 甲基辛基甲酮; 2-癸酮

Database IDs

• CAS Number: 693-54-9
• EC Number: 211-752-6
• MDL Number: MFCD00009571
• Beilstein Number: 1747463
• PubChem SID: 24885688; 162095617; 24902056; 24851742
• PubChem CID: 12741
• FEMA ID: 4271
• Flavis Number: 7.15

CALCULATED PROPERTIES

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4742277
• LogD (pH = 7.4): 3.4742277
• Log P: 3.4742277
• Molar Refractivity: 48.4277 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3.5 °C(lit.); 3.5°C; 3°C
• Boiling Point: 210-212°C; 211 °C(lit.); 211°C
• Flash Point: 186.8 °F; 86 °C; 86°C(187°F)
• Density: 0.824; 0.825 g/ml; 0.825 g/mL at 25 °C(lit.)
• Refractive Index: 1.4250; n20/D 1.425; n20/D 1.425(lit.); n20/D 1.426
• Vapor Density: >1 (vs air)

Safety Information

• RTECS: HE0725000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Gene Information: human ... CES1(1066)
• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥98%; ≥99.5% (GC); 95+%; 97%; 98%
• Grade: analytical standard; analytical standard, for environmental analysis; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)7COCH3

DETAILS

MP Biomedicals - 05208900

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196207

Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - W427100

Packaging
1 kg in poly bottle
1 sample in glass bottle