3-Hydroxy-3-methyl-2-butanone

HCID 8261CAS 115-22-0

Basic information

Standard SMILES
CC(=O)C(C)(C)O
InChIKey
BNDRWEVUODOUDW-UHFFFAOYSA-N
Molecular formula
C5H10O2
Average molar mass
102.13 g/mol
Monoisotopic mass
102.06807956

Names & identifiers

Preferred name
3-Hydroxy-3-methyl-2-butanone
IUPAC
3-hydroxy-3-methylbutan-2-one
English name
3-Hydroxy-3-methyl-2-butanone
Molecular formula
C5H10O2
Molecular weight
102.13

Names & synonyms

3-HYDROXY-3-METHYL-2-BUTANONE115-22-03-hydroxy-3-methylbutan-2-one2-Butanone, 3-hydroxy-3-methyl-3-MethylacetoinMethylacetoinDimethylacetylcarbinol1-Hydroxy-1-methylethyl methyl ketone2-Hydroxy-2-methyl-3-butanone2-Methyl-2-hydroxybutan-3-one3-hydroxy-3-methyl-butan-2-oneMFCD00004460
Show more names
3-HYDROXY-3-METHYL-22-Methylbutan-2-ol-3-one3-Hydroxy-3-methylbutanone3-hydroxy-3-methyl-2-butanon
Acetyldimethylcarbinol3-methyl-3-hydroxy-2-butanoneNSC 5576EINECS 204-073-1NSC-5576AKOS0091570703-Hydroxy-3-methyl-2-butanone, 95% anhydrous basis3-Hydroxy-3-ethylbutanone

Database identifiers

CAS
115-22-0
PubChem CID
8261
DTXSID
DTXSID60870468
ChEBI
CHEBI:179407
UNII
YYL6RC5VC2
EC Number
204-073-1
Nikkaji
J95.395D

Properties

Computed structural properties

XLogP
-0.1
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
7

Experimental & physicochemical properties

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Kovats Retention Index · 3 items

778;779

691;700

1262;1246;1238;1243;1247;1262

Physicochemical properties

Melting point
84 · 84-85 °C
Boiling point
140 · 140-141 °C (lit.)
Density
0.971 g/mL · 0.971 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.415(lit.)
Flash point
108 °F · 108 °F
storage temp.
Flammables area

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Diacetone alcohol.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
ridadr
UN 1224 3/PG 3
hs_code
29144000
risk_code
10

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Butanone, 3-hydroxy-3-methyl-: ACTIVE

Applications

Uses3-Hydroxy-3-methyl-2-butanone used to produce 2,5-dihydroxy-2-methyl-heptan-3-one, laboratory chemicals.

Preparation methods · 1 item

Preparationsynthesis of 3-Hydroxy-3-methyl-2-butanone: 19ml of concentrated sulfuric acid (98wt%) was slowly mixed with 100ml of water, then 13g of yellow mercury oxide was added within 1.5h, 84g (1.0mol) of 2-methyl-3-butyn-2-ol was added dropwise to the sulfuric acid solution containing mercury oxide at 65-75°C, Then the reaction was stirred at 65-75°C for 30min, cooled to room temperature after the reaction was completed, the reaction product was subjected to suction filtration, the filtrate after suction filtration was extracted with ether (3×20ml), and the organic phase after extraction was water and hydrogen carbonate respectively. Washed with sodium solution, the washed organic phase was dried with anhydrous magnesium sulfate, and then filtered, the filtered filtrate was concentrated by rotary evaporation and then distilled, and the 140°C fraction was collected, 45.6 g of light yellow liquid was obtained as 3-hydroxy-3-methyl-2-butanone, and the yield was 32.2%.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]

Additional notes

DefinitionChEBI: 3-Hydroxy-3-methylbutan-2-one is a secondary alpha-hydroxy ketone.

Related reactions

30 records

Linked notes

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