5-methylhexan-2-one

• ChemBase ID: 74435
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O=C(CCC(C)C)C
• Canonical SMILES: CC(CCC(=O)C)C
• InChI: InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
• InChIKey: FFWSICBKRCICMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhexan-2-one
• IUPAC Traditional name: 5-methyl-2-hexanone
• Synonyms: 5-Methyl-2-hexanone; Methyl Isoamyl Ketone, 5-Methylhexan-2-one, 2-Methyl-5-Hexanone, Isopentyl Methyl Ketone; Isobutylacetone; Isopentyl methyl ketone; 5-Methyl-2-hexanone; MIAK; Methyl isoamyl ketone; 异丁基丙酮; 异戊基甲基酮; 5-甲基-2-己酮

Database IDs

• CAS Number: 110-12-3
• EC Number: 203-737-8
• MDL Number: MFCD00008950
• Beilstein Number: 506163
• PubChem SID: 24878244; 162039354
• PubChem CID: 8034

CALCULATED PROPERTIES

• Acid pKa: 19.640413
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.982972
• LogD (pH = 7.4): 1.982972
• Log P: 1.982972
• Molar Refractivity: 34.5723 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -73.9 °C; -74°C
• Boiling Point: 144 °C; 144-145°C; 145 °C; 145 °C(lit.)
• Flash Point: 104 °F; 40 °C; 41.1°C; 41°C(105°F)
• Auto Ignition Point: 191 °C (375 °F); 797 °F
• Density: 0.812; 0.813 at 20 °C (water = 1); 0.814 g/mL at 25 °C(lit.)
• Refractive Index: 1.4075; n20/D 1.406(lit.); n20/D 1.407
• Vapor Pressure: 1.5 mm Hg at 20 °C; 4.5 mmHg ( 20 °C)
• Vapor Density: 3.9 (air = 1); 3.94 (vs air)

Safety Information

• Storage Condition: 2-8°C
• RTECS: MP3850000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2302; UN2302
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-20; R:10-20
• Safety Statements: 23-24/25; S:23-24/25
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 1.35-8.2 %, 93 °F
• GHS Hazard statements: H226; H226-H332
• GHS Precautionary statements: P210-P241-P261-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 2302 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3)2CHCH2CH2COCH3

DETAILS

MP Biomedicals - 02155567

1 ml = approx. 0.89 g

Sigma Aldrich - 537705

Packaging
1 L in glass bottle
20 L in steel drum
Legal Information
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