3-hydroxy-3-methylbutan-2-one

• ChemBase ID: 145131
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC(=O)C(C)(C)O
• Canonical SMILES: CC(=O)C(O)(C)C
• InChI: InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
• InChIKey: BNDRWEVUODOUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-methylbutan-2-one
• IUPAC Traditional name: 3-hydroxy-3-methyl-2-butanone
• Synonyms: 3-Hydroxy-3-methyl-2-butanone; 3-hydroxy-3-methylbutan-2-one; 3-羟基-3-甲基-2-丁酮

Database IDs

• CAS Number: 115-22-0
• EC Number: 204-073-1
• MDL Number: MFCD00004460
• Beilstein Number: 1616385
• PubChem SID: 162239341; 24895606
• PubChem CID: 8261

CALCULATED PROPERTIES

• Acid pKa: 13.552192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29056188
• LogD (pH = 7.4): 0.2905616
• Log P: 0.29056188
• Molar Refractivity: 27.1042 cm^3
• Polarizability: 10.648865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 75 - 77°C
• Boiling Point: 140-141 °C(lit.); 140-141°C
• Flash Point: 107.6 °F; 42 °C; 42°C(107.6°F)
• Density: 0.96; 0.971 g/mL at 25 °C(lit.)
• Refractive Index: 1.4150; n20/D 1.415(lit.)
• Hydrophobicity(logP): 0.325

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 23-24/25; 7-33-43-60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: 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 3

Product Information

• Purity: 90+%; 95%
• Linear Formula: (CH3)2C(OH)COCH3

DETAILS

Sigma Aldrich - H39604

Packaging
5, 25 g in glass bottle