3-Hydroxy-3-methyl-2-butanone (HCID 8261)

名称と識別子

優先名称: 3-Hydroxy-3-methyl-2-butanone
IUPAC: 3-hydroxy-3-methylbutan-2-one
現地名: 3-ヒドロキシ-3-メチル-2-ブタノン
英語名: 3-Hydroxy-3-methyl-2-butanone
分子式: C5H10O2
分子量: 102.13

名称と別名

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

名称をさらに表示

3-ヒドロキシ-3-メチル-2-ブタノン2-メチルブタン-2-オール-3-オン3-メチル-3-ヒドロキシ-2-ブタノン3-ヒドロキシ-3-メチルブタン-2-オン3‐ヒドロキシ‐3‐メチル‐2‐ブタノン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

データベース識別子

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

物性

構造計算による物性

XLogP: -0.1
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 7
形式電荷: 0
複雑度: 84

実験および物理化学的性質

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Kovats Retention Index · 3 件

778；779

691；700

1262；1246；1238；1243；1247；1262

物理化学的性質

融点: 84 · 84-85 °C
沸点: 140 · 140-141 °C (lit.)
比重(密度): 0.971 g/mL · 0.971 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.415(lit.)
闪点: 108 °F · 108 °F
貯蔵温度: Flammables area
溶解性: クロロホルムに可溶。
酸解離定数(Pka): 13.28 · 13.28±0.29(Predicted)
外見: 液体
色: 無色透明～黄色または淡赤色
BRN: 1616385 · 1616385
InChI: 1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
InChIKey: BNDRWEVUODOUDW-UHFFFAOYSA-N
SMILES: CC(=O)C(C)(C)O
LogP: 0.112 · 0.112 (est)
CAS データベース: 115 · 115-22-0(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2-Butanone, 3-hydroxy-3-methyl- (115-22-0)

化学的性質

化学的特性CLEAR COLOURLESS TO LIGHT YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Diacetone alcohol.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1224 3/PG 3
hs_code: 29144000
risk_code: 10
化審法: (2)-594
消防法: 危-4-2-III
safety_code: 23-24/25-22
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

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

応用分野

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

調製方法 · 1 件

製造方法synthesis 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%.