2-methylpentan-3-one

• ChemBase ID: 112668
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCC(=O)C(C)C
• Canonical SMILES: CCC(=O)C(C)C
• InChI: InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3
• InChIKey: HYTRYEXINDDXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpentan-3-one
• IUPAC Traditional name: 4-methyl-3-pentanone
• Synonyms: ETHYL ISOPROPYL KETONE; Ethyl isopropyl ketone; 2-Methyl-3-pentanone; 乙基异丙基酮; 2-甲基-3-戊酮

Database IDs

• CAS Number: 565-69-5
• EC Number: 209-288-4
• MDL Number: MFCD00009314
• Beilstein Number: 1698849
• PubChem SID: 162097538; 24846819; 24845695; 24845696
• PubChem CID: 11265
• Chemspider ID: 10791
• Wikipedia Title: Ethyl_isopropyl_ketone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0503378
• LogD (pH = 7.4): 2.0503378
• Log P: 2.0503378
• Molar Refractivity: 30.0231 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

• Melting Point: <25 °C
• Boiling Point: 113 °C(lit.); 113°C
• Flash Point: 11 °C; 51.8 °F
• Density: 0.811 g/cm^3; 0.811 g/ml; 0.811 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.397; n20/D 1.397(lit.); n20/D 1.398

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; R:11
• Safety Statements: 9-16-23-33; S:9-16-29
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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: ≥90% (GC); ≥99.0% (GC); 97%
• Grade: purum; technical
• Linear Formula: (CH3)2CHCOC2H5

DETAILS

MP Biomedicals - 05225249

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108707

Packaging
5, 25 g in glass bottle