2-methylhexan-3-one

• ChemBase ID: 112280
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCCC(=O)C(C)C
• Canonical SMILES: CCCC(=O)C(C)C
• InChI: InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3
• InChIKey: HIGGFWFRAWSMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhexan-3-one
• IUPAC Traditional name: 2-methyl-3-hexanone
• Synonyms: ISOPROPYL-n-PROPYL KETONE; 2-Methyl-3-hexanone; 2-甲基-3-己酮

Database IDs

• CAS Number: 7379-12-6
• EC Number: 230-940-9
• MDL Number: MFCD00009399
• PubChem SID: 162096916; 24846789
• PubChem CID: 23847

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4949064
• LogD (pH = 7.4): 2.4949064
• Log P: 2.4949064
• Molar Refractivity: 34.6241 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

• Boiling Point: 131-132 °C(lit.)
• Flash Point: 24 °C; 75.2 °F
• Density: 0.825 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.406(lit.)

Safety Information

• RTECS: MP3900000
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: 98%
• Linear Formula: CH3CH2CH2COCH(CH3)2

DETAILS

MP Biomedicals - 05223309

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 107948

Packaging
5 g in glass bottle