Pinacolone

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Names

[ CAS No. ]:
75-97-8

[ Name ]:
Pinacolone

[Synonym ]:
3,3-dimethylbutan-2-on
EINECS 200-920-4
tert-Butyl methyl ketone
Pinacolone
MFCD00008846
CH3COC(CH3)3
α,α,α-Trimethylacetone
3,3-dimethylbutan-2-one
2-Butanone, 3,3-dimethyl-
3,3-Dimethyl-2-butanone
tert-butylmethyl ketone
UNII-3U1AAG3528

Chemical & Physical Properties

[ Density]:
0.8±0.1 g/cm3

[ Boiling Point ]:
104.9±8.0 °C at 760 mmHg

[ Melting Point ]:
-52.5 °C

[ Molecular Formula ]:
C₆H₁₂O

[ Molecular Weight ]:
100.159

[ Flash Point ]:
23.9±0.0 °C

[ Exact Mass ]:
100.088814

[ PSA ]:
17.07000

[ LogP ]:
1.07

[ Vapour Pressure ]:
30.3±0.2 mmHg at 25°C

[ Index of Refraction ]:
1.394

[ Stability ]:
Stable. Incompatible with strong oxidizing agents. Flammable.

[ Water Solubility ]:
2.44 g/100 mL (15 ºC)

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: EL7700000

CHEMICAL NAME :: 2-Butanone, 3,3-dimethyl-

CAS REGISTRY NUMBER :: 75-97-8

BEILSTEIN REFERENCE NO. :: 1209331

LAST UPDATED :: 199710

DATA ITEMS CITED :: 8

MOLECULAR FORMULA :: C6-H12-O

MOLECULAR WEIGHT :: 100.18

WISWESSER LINE NOTATION :: 1X1&1&V1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 610 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 52(12),91,1987

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1625 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 52(12),91,1987

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 5700 mg/m3

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 52(12),91,1987

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 900 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 52(12),91,1987 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:STEL 20 mg/m3 JAN 1993

Safety Information

[ Symbol ]:

GHS02, GHS07

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H225-H302

[ Precautionary Statements ]:
P210

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
F:Flammable

[ Risk Phrases ]:
R11;R22

[ Safety Phrases ]:
S9-S16-S29-S33-S20/21

[ RIDADR ]:
UN 1224 3/PG 2

[ WGK Germany ]:
2

[ RTECS ]:
EL7700000

[ Packaging Group ]:
II

[ Hazard Class ]:
3

[ HS Code ]:
29141990

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

3,3-Dimethyl-1-Butyne
3,3-dimethyl-2-butanol
tetramethylethylene
Sulfuric acid
Pinacol
Oxirane,2,2,3,3-tetramethyl-
3,3-dimethyl-butan-2-one-phenylhydrazone
2-Phenylacetophenone
3,3-dimethyl-1-(methylthio)butan-2-one

DownStream

N-(3,3-dimethylbut-1-en-2-yl)acetamide
2,4,4-trimethyl-1-phenylpentane-1,3-dione
6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethylnon-4-en-3-one
4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
AZD8329
1,3-INDANDIONE
Methyl 4,4-dimethyl-3-oxopentanoate
tert-Butyl acetate
Methyl pivalate
1-Brom-3,3-dimethylbutan-2-on

Customs

[ HS Code ]: 29141990

Articles

A novel carbonyl reductase with anti-Prelog stereospecificity from Acetobacter sp. CCTCC M209061: purification and characterization.

PLoS ONE 9(4) , e94543, (2014)

A novel carbonyl reductase (AcCR) catalyzing the asymmetric reduction of ketones to enantiopure alcohols with anti-Prelog stereoselectivity was found in Acetobacter sp. CCTCC M209061 and enriched 27.5...

Isolation and characterization of 4-tert-butylphenol-utilizing Sphingobium fuliginis strains from Phragmites australis rhizosphere sediment.

Appl. Environ. Microbiol. 76(20) , 6733-40, (2010)

We isolated three Sphingobium fuliginis strains from Phragmites australis rhizosphere sediment that were capable of utilizing 4-tert-butylphenol as a sole carbon and energy source. These strains are t...

Enhancement of hepatic microsomal esterase activity following soman pretreatment in guinea pigs.

Biochem. Pharmacol. 46(11) , 2083-92, (1993)

Soman (pinacolyl methylphosphonofluoridate), a highly toxic organophosphate compound, has been found to be a strong inhibitor of hepatic microsomal carboxylesterase in vitro, but an enhancer of carbox...