3-methylpentan-2-one

• ChemBase ID: 150028
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCC(C)C(=O)C
• Canonical SMILES: CCC(C(=O)C)C
• InChI: InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3
• InChIKey: UIHCLUNTQKBZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentan-2-one
• IUPAC Traditional name: 3-methylpentan-2-one
• Synonyms: sec-Butyl methyl ketone; Methyl sec-butyl ketone; 3-Methyl-2-pentanone; 仲丁基甲基酮; 甲基仲丁基酮; 3-甲基-2-戊酮

Database IDs

• CAS Number: 565-61-7
• EC Number: 209-282-1
• MDL Number: MFCD00009336
• Beilstein Number: 635791
• PubChem SID: 24897107; 162244190
• PubChem CID: 11262

CALCULATED PROPERTIES

• Acid pKa: 19.517006
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7943707
• LogD (pH = 7.4): 1.7943707
• Log P: 1.7943707
• Molar Refractivity: 29.9972 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118 °C/758 mmHg(lit.); 118-119°C
• Flash Point: 12 °C; 12°C(53°F); 53.6 °F
• Density: 0.815; 0.815 g/mL at 25 °C(lit.)
• Refractive Index: 1.4 00; n20/D 1.4(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 16-29-33; 9-16-33
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 2

Product Information

• Purity: 98+%; 99%
• Linear Formula: CH3CH2CH(CH3)COCH3

DETAILS

Sigma Aldrich - M67001

Packaging
5, 25 g in glass bottle