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Sigma-Aldrich

5-Methyl-3-hexen-2-one

technical grade, 75%

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Linear Formula:
(CH3)2CHCH=CHCOCH3
CAS Number:
5166-53-0
Molecular Weight:
112.17
MDL number:
MFCD00012166
PubChem Substance ID:
24851279
NACRES:
NA.22

grade

technical grade

Quality Level

100

Assay

75%

form

liquid

impurities

<25% 5-methyl-4-hexen-2-one

refractive index

n20/D 1.44 (lit.)

density

0.85 g/mL at 25 °C (lit.)

SMILES string

CC(C)\C=C\C(C)=O

InChI

1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+

InChI key

IYMKNYVCXUEFJE-SNAWJCMRSA-N

Related Categories

General description

5-methyl-3-hexen-2-one reacts with indole in the presence of pyrrolidine and p-TsOH in CH2Cl2 to yield the 3-substituted indole adduct.

Application

5-Methyl-3-hexen-2-one was used in combinatorial synthesis of mercaptoketones and mercaptoalcohols.

Pictograms

FlameSkull and crossbones
GHS02,GHS06

Signal Word

Danger

Hazard Statements

H226 - H302 + H332 - H311

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Flam. Liq. 3

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

118.4 °F - closed cup

Flash Point(C)

48 °C - closed cup

Regulatory Information

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Dong-Ping Li et al.
Chemical communications (Cambridge, England), (7)(7), 799-801 (2006-02-09)
The use of an equimolar amount of pyrrolidine and HClO4 (30 mol%) was found to be effective in promoting the conjugate addition of indoles to (E)-alpha,beta-unsaturated ketones, affording the corresponding beta-indolyl ketones in excellent yields.
C Vermeulen et al.
Journal of agricultural and food chemistry, 49(11), 5445-5449 (2001-11-21)
Over the past few years, polyfunctional thiols present as trace components have been found to play a major role in many food flavors, due to their exceptionally low odor thresholds. Unfortunately, their presence in minute concentration (in ng/kg to a

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