4-hydroxy-4-methylpentan-2-one

• ChemBase ID: 106210
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CC(=O)CC(C)(C)O
• Canonical SMILES: CC(=O)CC(O)(C)C
• InChI: InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
• InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-methylpentan-2-one
• IUPAC Traditional name: diacetone alcohol
• Synonyms: 4-hydroxy-4-methylpentan-2-one; 2-Pentanone, 4-hydroxy-4-methyl; Diacetone alcohol; Diacetone alcohol; 4-Hydroxy-4-methyl-2-pentanone; 4-Hydroxy-4-methyl-2-pentanone; 4-Hydroxy-4-methyl-2-pentanone; 2-Methyl-2-pentanol-4-one; 4-Hydroxy-2-keto-4-methylpentane; 4-Idrossi-4-metil-pentan-2-one; Diacetonalcohol; Diacetonealcool; Diacetonalkohol; Diketone alcohol; DIACETONE ALCOHOL, CERTIFIED GRADE; 双丙酮醇; 4-羟基-4-甲基-2-戊酮

Database IDs

• CAS Number: 123-42-2
• EC Number: 204-626-7
• MDL Number: MFCD00004471
• Beilstein Number: 1740440
• Merck Index: 142964
• PubChem SID: 24854542; 162089031; 24895626; 24858962
• PubChem CID: 31256
• CHEBI ID: 55381
• Chemspider ID: 13838151
• Wikipedia Title: Diacetone_alcohol

CALCULATED PROPERTIES

• Acid pKa: 15.214092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2231962
• LogD (pH = 7.4): 0.22319618
• Log P: 0.2231962
• Molar Refractivity: 31.6534 cm^3
• Polarizability: 12.482089 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: moderate in water; most organic solvents
• Apperance: Colorless liquid
• Melting Point: -47°C; -47°C
• Boiling Point: 166 °C(lit.); 166°C; 168°C
• Flash Point: 136.4 °F; 58 °C; 58°C(136°F); 61°C
• Auto Ignition Point: 640°C @ 1013 hPa
• Density: 0.931 g/ml; 0.931 g/mL at 25 °C(lit.); 0.935; 0.938 g/cm^3; 0.938 g/mL at 20 °C
• Refractive Index: 1.4230; 1.4235; n20/D 1.423(lit.); n20/D 1.424
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 4 (vs air); 4 g/L
• Partition Coefficient: 1.03
• Odor: odorless

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SA9100000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1148; UN1148
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 2Y
• Risk Statements: 36; R:10-36; R36
• Safety Statements: 24/25; S:16-24/25; S24/25
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger; Warning
• Main Hazard: Flammable
• Explode Limits: 6.9 %
• GHS Hazard statements: H226-H318-H331; H226-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P261-P280-P305 + P351 + P338-P311; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1148 3/PG 3

Product Information

• Purity: ≥98% (GC); ≥98.0% (GC); 98%; 98+%; 99%
• Grade: purum
• Linear Formula: (CH3)2C(OH)CH2COCH3
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - H41544

Packaging
25, 500 mL in glass bottle
4 L in glass bottle