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110-12-3

110-12-3 structural image
Product Name: 5-Methyl-2-hexanone
Formula: C7H14O
Synonyms: 5-Methyl-2-hexanone;Isobutylacetone;Isopentyl methyl ketone;Methyl isoamyl ketone, Isoamyl methyl ketone;MIAK
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description 5-methylhexan-2-one appears as a colorless liquid with a pleasant fruity odor. Less dense than water. Vapors heavier than air. Used as a solvent and for making other chemicals.
Color/Form Colorless, clear liquid
Odor Pleasant, fruity odor
Boiling Point 291 °F at 760 mmHg (NIOSH, 2023)
Melting Point -101 °F (NIOSH, 2023)
Flash Point 97 °F (NIOSH, 2023)
Solubility 0.5 % (NIOSH, 2023)
Density 0.81 (NIOSH, 2023) - Less dense than water; will float
Vapor Density 3.9 (Air = 1)
Vapor Pressure 5 mmHg (NIOSH, 2023)
LogP log Kow = 1.88
Stability/Shelf Life STABLE CONTAINERS: DRUMS; TANK CARS
Autoignition Temperature 375 °F (191 °C)
Decomposition When heated to decomposition it emits acrid smoke and irritating fumes.
Viscosity 0.77 cP at 20 °C
Heat of Vaporization 38.43 kJ/mol at 101.3 kPa (to convert kPa to mm Hg, multiply X 7.5)
Ionization Potential 9.284 eV
Odor Threshold Odor Threshold Low: 0.01 [mmHg] Odor Threshold High: 0.04 [mmHg] Detection odor threshold from AIHA (mean = 0.013 ppm)
Refractive Index Index of refraction: 1.4062 at 20 °C/D
Relative Evaporation Rate 0.5 (n-butyl acetate 1)
Kovats Retention Index 825 830.9 836.5 819 835 836 837 838 836 831 832 836 839 835 825 835 839.7 835 836 835.4 828 825 832 832 832 835 865
Other Experimental Properties Conversion factor: 1 ppm = 4.66 mg/cu m at 25 °C and 760 mm Hg
Chemical Classes Solvents -> Ketones (<C12)

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Flame
Flammables
GHS02

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H226:Flammable liquids
H332:Acute toxicity,inhalation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P233:Keep container tightly closed.
P240:Ground/bond container and receiving equipment.
P241:Use explosion-proof electrical/ventilating/lighting/…/equipment.
P242:Use only non-sparking tools.

COMPUTED DESCRIPTORS

Molecular Weight 114.19 g/mol
XLogP3 1.9
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 3
Exact Mass 114.104465066 g/mol
Monoisotopic Mass 114.104465066 g/mol
Topological Polar Surface Area 17.1 Ų
Heavy Atom Count 8
Formal Charge 0
Complexity 74.5
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

5-methylhexan-2-one appears as a colorless liquid with a pleasant fruity odor. Less dense than water. Vapors heavier than air. Used as a solvent and for making other chemicals.