2,4-dimethylheptan-3-one

• ChemBase ID: 112329
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CCCC(C)C(=O)C(C)C
• Canonical SMILES: CCCC(C(=O)C(C)C)C
• InChI: InChI=1S/C9H18O/c1-5-6-8(4)9(10)7(2)3/h7-8H,5-6H2,1-4H3
• InChIKey: MMEXTUAHJZOQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylheptan-3-one
• IUPAC Traditional name: 2,4-dimethylheptan-3-one
• Synonyms: 2,4-DIMETHYL-3-HEPTANONE; 2-Pentyl isopropyl ketone; 2,4-Dimethyl-3-heptanone; 2,4-Dimethylheptan-3-one; 2,4-二甲基-3-庚酮

Database IDs

• CAS Number: 18641-71-9
• MDL Number: MFCD00027146
• PubChem SID: 162097447
• PubChem CID: 29178

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4824615
• LogD (pH = 7.4): 3.4824615
• Log P: 3.4824615
• Molar Refractivity: 43.7996 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170°C
• Flash Point: 44°C(111°F)
• Density: 0.812

Safety Information

• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P261

Product Information

• Purity: 95+%; 99%

DETAILS

MP Biomedicals - 05223515

MP Biomedicals Rare Chemical collection