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59600

Sigma-Aldrich

3-Methyl-2-butanone

puriss., ≥98.5% (GC)

Synonym(s):

Isopropyl methyl ketone, Methyl isopropyl ketone

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About This Item

Linear Formula:
(CH3)2CHCOCH3
CAS Number:
563-80-4
Molecular Weight:
86.13
Beilstein/REAXYS Number:
1071238
EC Number:
209-264-3
MDL number:
MFCD00008919
UNSPSC Code:
12352115
PubChem Substance ID:
329758686
NACRES:
NA.21
assay:
≥98.5% (GC)
technique(s):
GC/GC: suitable
bp:
94-95 °C (lit.)

grade

puriss.

assay

≥98.5% (GC)

form

liquid

expl. lim.

0.34-6.3 %

technique(s)

GC/GC: suitable

refractive index

n20/D 1.388 (lit.)
n20/D 1.388

bp

94-95 °C (lit.)

mp

−92 °C (lit.)

solubility

water: soluble(lit.)

density

0.805 g/mL at 25 °C (lit.)

SMILES string

CC(C)C(C)=O

InChI

1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3

InChI key

SYBYTAAJFKOIEJ-UHFFFAOYSA-N

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Application

3-Methyl-2-butanone (Isopropyl methyl ketone, Methyl isopropyl ketone) may be used for the asymmetric synthesis of (R)-3-methyl-2-butanol by Wool-Pd complex catalyzed hydrogenation reaction.

pictograms

Flame
GHS02

signalword

Danger

hcodes

H225

Hazard Classifications

Flam. Liq. 2

Storage Class

3 - Flammable liquids

wgk_germany

WGK 1

flash_point_f

30.2 °F

flash_point_c

-1 °C

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Wiley-VCH.
Ullmann's Fine Chemicals (2014)
Isothermal vapour-liquid equilibria in the binary and ternary systems composed of 2-propanol, 3-methyl-2-butanone and 2, 2, 4-trimethylpentane.
Psutka S and Wichterle I.
Fluid Phase Equilibria, 264(1), 55-61 (2008)
Vapor-liquid equilibria of binary and ternary mixtures of cyclohexane, 3-methyl-2-butanone, and octane at 101.3 kPa.
Chen CC, et al.
Journal of Chemical and Engineering Data, 41(3), 557-561 (1996)
Catalytic behavior of a Wool-Pd complex in asymmetric hydrogenation of diacetone alcohol and 3-methyl-2-butanone.
Yin MO, et al.
J. Mol. Catal. A: Chem., 147(1), 89-92 (1999)
Sebastian Heger et al.
The Science of the total environment, 764, 142902-142902 (2021-03-25)
To avoid potential risks of biofuels on the environment and human, ecotoxicity investigation should be integrated into the early design stage for promising biofuel candidates. In the present study, a green toxicology testing strategy combining experimental bioassays with in silico
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