Tert-butyl acetoacetate (HCID 15538)

名称と識別子

優先名称: Tert-butyl acetoacetate
IUPAC: tert-butyl 3-oxobutanoate
現地名: アセト酢酸tert-ブチル
英語名: tert-Butyl acetoacetate
分子式: C8H14O3
分子量: 158.2

名称と別名

tert-butyl acetoacetate1694-31-1tert-Butyl 3-oxobutanoatet-Butyl acetoacetateButanoic acid, 3-oxo-, 1,1-dimethylethyl esterAcetoacetic acid, tert-butyl estertert-Butyl 3-oxobutyrateAcetoacetic Acid tert-Butyl Estertert-Butyl OxobutyrateMFCD00008811t-butylacetoacetateTBAA

名称をさらに表示

アセト酢酸tert-ブチルアセト酢酸 tブチルアセト酢酸 tert-ブチルアセト酢酸TERT‐ブチル3-オキソブタン酸TERT-ブチルTERT-ブチルアセトアセタート1-(tert-ブトキシ)-1,3-ブタンジオン3-オキソブタン酸1,1-ジメチルエチル1-(tert-ブチルオキシ)-1,3-ブタンジオン3-オキソ酪酸tert-ブチルメチル(2-オキソ-2-tert-ブトキシエチル)ケトンtert-ブチル 3-オキソブタノアートアセチル酢酸tert-ブチルACTBBeta-actinbactactbabactzfbactin1CEDI-002

tert-butylacetoacetateDTXSID4044402Sunitinib Impurity 421D3DOS61GX1,1-dimethylethyl acetoacetateNSC-42869Butyl acetoacetate, tert-UNII-1D3DOS61GX

データベース識別子

CAS: 1694-31-1
PubChem CID: 15538
DTXSID: DTXSID4044402
ChEMBL: CHEMBL3187029
UNII: 1D3DOS61GX
EC Number: 216-904-5
Nikkaji: J100.916H

物性

構造計算による物性

XLogP: 1
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 165

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other

Density0.954 @25 °C

Physical Description · 2 件

Liquid

Colorless odorless liquid; [Eastman Chemical MSDS]

物理化学的性質

融点: -38 °C · -38 °C (lit.)
沸点: 71 · 71-72 °C/11 mmHg (lit.)
比重(密度): 0.954 g/mL · 0.954 g/mL at 25 °C (lit.)
蒸気圧: 79.32 Pa · 79.32Pa at 25℃
屈折率: 20 · n20/D 1.419
闪点: 150 °F · 150 °F
貯蔵温度: -20 °C · -20°C
溶解性: 9 g/リットル · 9g/リットル
外見: 液体
酸解離定数(Pka): 10.71 · 10.71±0.46(Predicted)
色: クリア
PH: 5.7 · 5.7 (9g/l, H2O, 20℃)
爆発限界(explosive limit): 1.1 % · 1.1%(V)
由来生物: rabbit
水溶解度: 水に溶けます (9g/L)。
BRN: 1680303 · 1680303
InChI: 1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
InChIKey: JKUYRAMKJLMYLO-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)OC(C)(C)C
LogP: 0.67 · 0.67-1.41 at 20℃
CAS データベース: 1694 · 1694-31-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester(1694-31-1)
EPAの化学物質情報: tert-Butyl acetoacetate (1694-31-1)

化学的性質

化学的特性liquid

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 96.1% (49 of 51) of all reports.

Not Classified

Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 5 件

Chemical: Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester

Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12377

Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA slight eye irritant in rabbits; Not irritating or sensitizing to guinea pig skin; [Eastman Chemical MSDS]

Hazard Classes and CategoriesNot Classified

安全と保護具

Protective Action Criteria (PAC) · 3 件

13 [mg/m3]

150 [mg/m3]

890 [mg/m3]

安全データ

wgk: 1
tsca: TSCA listed
ridadr: 3272
hs_code: 29183000
risk_code: 36/37/38
化審法: (2)-1475, (2)-1505
消防法: 危-4-2-III
safety_code: 24/25
hazard_class: 3.2
packing_group: III
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

UsesUsed as a chemical intermediate; [Eastman Chemical MSDS]

U.S. Production2023: 35,274 lb

Industry UsesSurface modifier

General Manufacturing Information · 2 件

All Other Chemical Product and Preparation Manufacturing

Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: ACTIVE

応用分野 · 2 件

使用tert-Butyl acetoacetate is used as intermediate for the syntheses of different organic chemicals. Raw material in pharmaceutical Industry, In agrochemical industry. Reagent for Acyloin synthesis and ,β - unsaturated ketones synthesis.

一般的な説明tert-Butyl acetoacetate (t-BAA) is a cheap and easy to store commercial reagent. Reaction demonstrated that the more hindered tert-butyl acetoacetate (t-BAA, la) is ca.15-20-fold more reactive than the more commonly used methyl or ethyl analogs. It is widely employed as an acetoacetylating reagent.

調製方法

純化方法Distil it under reduced pressure through a short column. [Lawesson et al. Org Synth Coll Vol V 155 1973, Lawesson et al. Org Synth 42 28 1962, Beilstein 3 IV 1536.] HARMFUL VAPOUR.

上流・下流製品情報

上流原料

ジケテン tert-ブタノールメタン

下流製品

2-アミノ-4-メチルチオフェン-3-カルボン酸エチル ETHYL 4-CHLORO-3-METHYLTHIENO[2,3-B]PYRIDINE-5-CARBOXYLATE 5-METHYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDIN-4-ONE 4-クロロ-5-メチルチエノ[2,3-D]ピリミジン 2,2,6-トリメチル-1,3-ジオキシン-4-オン 2-(クロロメチル)-5-メチルチエノ[2,3-D]ピリミジン-4(3H)-オン ETHYL 2-(5-FORMYL-2,4-DIMETHYL-1H-PYRROL-3-YL)ACETATE アセトアセトアニリド (R)-(-)-3-ヒドロキシ酪酸メチル 1-(4-ニトロフェニル)-3-メチル-5-ピラゾロン N,N'-(1,4-フェニレン)ビス(3-オキソブタンアミド)N-ベンジルアセトアセトアミド

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アセト酢酸tert-ブチル

基本情報