Methyl 3-methylhexyl ketone supplier

Name
5-METHYL-2-OCTANONE
EINECS
CAS No. 58654-67-4
Density 0.814g/cm³
Solubility
Melting Point -18.52°C (estimate)
Formula C9H18 O
Boiling Point 180°Cat760mmHg
Molecular Weight 142.241
Flash Point 57.6°C
Transport Information
Appearance
Safety Low toxicity by ingestion. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating vapors.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Methyl-2-octanone
PSA 17.07000
LogP 2.79180

Methyl 3-methylhexyl ketone Chemical Properties

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

Methyl 3-methylhexyl ketone Toxicity Data With Reference

orl-mus LD50:4807 mg/kg

TOLED5 Toxicology Letters. 30 (1986),13.

Methyl 3-methylhexyl ketone Consensus Reports

Reported in EPA TSCA Inventory.

Methyl 3-methylhexyl ketone Safety Profile

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

Methyl 3-methylhexyl ketone Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

Methyl 3-methylhexyl ketone Specification

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 .

Product Name

5-METHYL-2-OCTANONE