Molecule structure of Methyl 3-methylhexyl ketone (CAS NO.58654-67-4) :

IUPAC Name: (5S)-5-methyloctan-2-one 
Molecular Weight: 142.23862 g/mol
Molecular Formula: C₉H₁₈O 
Density: 0.814 g/cm³ 
Boiling Point: 180 °C at 760 mmHg 
Flash Point: 57.6 °C
Index of Refraction: 1.415
Molar Refractivity: 43.73 cm³
Molar Volume: 174.5 cm³
Polarizability: 17.33810^-24 cm³
Surface Tension: 25.5 dyne/cm 
Enthalpy of Vaporization: 41.63 kJ/mol 
log P (octanol-water): 2.92 
Water Solubility: 263 mg/L 
Vapor Pressure: 1.900 mm Hg 
Henry's Law Constant: 2.71E-04 atm-m³/mole 
Atmospheric OH Rate Constant: 1.13E-11 cm³/molecule-sec
XLogP3: 2.9
H-Bond Acceptor: 1
Rotatable Bond Count: 5
Tautomer Count: 3
Exact Mass: 142.135765
MonoIsotopic Mass: 142.135765
Topological Polar Surface Area: 17.1
Heavy Atom Count: 10
Complexity: 96.9
Defined Atom StereoCenter Count: 1
Canonical SMILES: CCCC(C)CCC(=O)C
Isomeric SMILES: CCC[C@H](C)CCC(=O)C
InChI: InChI=1S/C9H18O/c1-4-5-8(2)6-7-9(3)10/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKey: UPVLGOPSYZTLGB-QMMMGPOBSA-N
EINECS of Methyl 3-methylhexyl ketone (CAS NO.58654-67-4) : 261-382-4

Reported in EPA TSCA Inventory.

Low toxicity by ingestion. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating vapors.
Safety Statements: 24/25 
S24/25:Avoid contact with skin and eyes.
RTECS: RH1535000

DOT Classification:  3; Label: Flammable Liquid

  Methyl 3-methylhexyl ketone (CAS NO.58654-67-4) is also called 3-01-00-02890 (Beilstein Handbook Reference) ; 5-Methyl-2-octanone ; BRN 1746333 ; 2-Octanone, 5-methyl- ; 5-Methyloctan-2-one .