hexan-2-one

• ChemBase ID: 74425
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O=C(CCCC)C
• Canonical SMILES: CCCCC(=O)C
• InChI: InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
• InChIKey: QQZOPKMRPOGIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexan-2-one
• IUPAC Traditional name: hexanone
• Synonyms: 2-Hexanone; n-BUTYL METHYL KETONE; Methyl butyl ketone; methyl n-butyl ketone; MNBK; 2-Hexanone; MBK; n-butyl methyl ketone; Propylacetone; 2-Oxohexane; Butyl methyl ketone; Hexan-2-one; 丁基甲基酮; 2-己酮

Database IDs

• CAS Number: 591-78-6
• EC Number: 209-731-1
• MDL Number: MFCD00009482
• Beilstein Number: 1737676
• Merck Index: 146033
• PubChem SID: 24846590; 162039344; 24845297
• PubChem CID: 11583; 154889
• CHEMBL: 195861
• Chemspider ID: 11095
• Wikipedia Title: Hexan-2-one

CALCULATED PROPERTIES

• Acid pKa: 19.64357
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.695953
• LogD (pH = 7.4): 1.695953
• Log P: 1.695953
• Molar Refractivity: 30.0237 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.4% (14 g/L) in water; acetone, ethanol, ethyl ether
• Apperance: Colorless to light yellow liquid
• Melting Point: -55.5°C; -56°C; -57 °C(lit.); -57°C
• Boiling Point: 126-127°C; 127 °C(lit.); 127°C; 127.6°C; 128°C
• Flash Point: 23 °C; 23°C; 23°C(73°F); 25 °C; 73.4 °F
• Auto Ignition Point: 423 °C
• Density: 0.811; 0.8113 g/cm3; 0.812 g/mL at 25 °C(lit.)
• Refractive Index: 1.4010; n20/D 1.401; n20/D 1.401(lit.)
• Vapor Pressure: 10 mmHg ( 39 °C); 12 mm of Hg (@ 20 °C)

Safety Information

• Storage Warning: Toxic/Teratogenic/Flammable
• RTECS: MP1400000
• European Hazard Symbols: Toxic (T)
• UN Number: 1224; UN1224
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-48/23-62-67; R:10-48/23-62-67
• Safety Statements: 36/37-45; S:45-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2

  0
• LD50: 2590 mg/kg (oral, rat), 2430 mg/kg (oral, mouse), 4860 mg/kg (dermal, rabbit)
• Permissible exposure limit: TWA 100 ppm (410 mg/m^3)
• GHS Hazard statements: H226-H336-H361f-H372; H372-H361-H226-H336
• GHS Precautionary statements: P210-P241-P260-P303+P361+P353-P405-P501A; P261-P281-P314
• 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: ≥96.0% (GC); ≥99.5% (GC); 98%
• Grade: analytical standard; analytical standard, for environmental analysis; purum; reagent grade
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)3COCH3

DETAILS

MP Biomedicals - 05214825

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 103004

Application
Inhalation is suspected of causing peripheral neuropathy.1
Packaging
10, 50, 250 g in glass bottle