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Merck

H41544

4-Hydroxy-4-methyl-2-pentanone

99%

Synonym(s):

Diacetone alcohol

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About This Item

Linear Formula:
(CH3)2C(OH)CH2COCH3
CAS Number:
123-42-2
Molecular Weight:
116.16
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24895626
EC Number:
204-626-7
Beilstein/REAXYS Number:
1740440
MDL number:
MFCD00004471
Assay:
99%
Form:
liquid

Key Documents

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form

liquid

InChI

1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChI key

SWXVUIWOUIDPGS-UHFFFAOYSA-N

SMILES string

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

vapor density

4 (vs air)

vapor pressure

<1 mmHg ( 20 °C)

assay

99%

expl. lim.

6.9 %

refractive index

n20/D 1.423 (lit.)

bp

166 °C (lit.)

density

0.931 g/mL at 25 °C (lit.)

Quality Level

200

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Application

4-Hydroxy-4-methyl-2-pentanone can be used to synthesize:
  • Diolmonoesters by reacting with aldehydes via tandem aldol-transfer–Tischtschenko reaction catalyzed by trimethylaluminum.
  • Aldol-transfer products such as β-hydroxy ketones by reacting with various aldehydes in the presence of L-proline as a catalyst.
  • Mono-α-arylated ketones and esters via Pd catalyzed reaction with aryl halides and aryl triflates, respectively.

It can also be used as a complexing agent to synthesize double-metal cyanide (DMC) catalysts by reacting with metal salt (MX) and cyanometalate compounds.

General description

4-Hydroxy-4-methyl-2-pentanone is commonly used as a solvent in various industries, including paints, coatings, adhesives, and printing inks.

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Warning

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 3 - Repr. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk

WGK 1

flash_point_f

136.4 °F - closed cup

flash_point_c

58 °C - closed cup

ppe

Eyeshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
SDBB5372
SDBB4064
SDBB2468
SDBB2466
SDBB1202

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C-C Activation by Retro-Aldol Reaction of Two ?-Hydroxy Carbonyl Compounds: Synergy with Pd-Catalyzed Cross-Coupling To Access Mono-?-arylated Ketones and Esters
Zhang SL and Yu ZL
The Journal of Organic Chemistry, 81(1), 57-65 (2015)
M Kitulagodage et al.
Ecotoxicology and environmental safety, 71(2), 597-600 (2007-12-25)
Fipronil, a phenyl pyrazole pesticide, is aerially applied in eastern Australia to control locust outbreaks, usually as "Adonis 3UL Insecticide" (BASF), an ultra low (UL) volume formulation containing 0.3% active pesticide. We tested the toxicities of technical-grade fipronil, the Adonis
Atsumi Wakabayashi et al.
Langmuir : the ACS journal of surfaces and colloids, 22(22), 9260-9263 (2006-10-18)
A novel method to prepare transparent antistatic films by trapping nanoparticles in thin surface layers is proposed, and high performance of the product is demonstrated. Coating solutions consisting of surface-active antimony-doped tin oxide (ATO) nanoparticles, an organic solvent mixture of
Daniel Rios et al.
Inorganic chemistry, 51(23), 12768-12775 (2012-11-14)
Combined collision-induced dissociation mass spectrometry experiments with DFT and MP2 calculations were employed to elucidate the molecular structures and energetics of dissociation reactions of uranyl species containing acetone and diacetone alcohol ligands. It is shown that solutions containing diacetone alcohol
S Chandrasekhar et al.
Chemical communications (Cambridge, England), (21)(21), 2450-2451 (2004-10-30)
We demonstrate for the first time, L-proline as a chiral catalyst for transfer aldol reaction between aldehydes and diacetone alcohol.
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