3D Mol Similar

アセト酢酸イソプロピル

: IUPAC名称：propan-2-yl 3-oxobutanoate; CAS登録番号: 542-08-5; 分子量：144.17

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1. 名前と識別子

: 1.1 商品名; アセト酢酸イソプロピル; 1.2 シノニム; 3-Oxobutanoic acid 1-methylethyl ester 3-Oxobutanoic acid isopropyl ester 3-oxobutanoic acid propan-2-yl ester 3-oxo-butanoicaci1-methylethylester 3-Oxobutansαure-1-methylethylester 3-Oxobutyric Acid Isopropyl Ester 3-Oxo-butyricacidisopropylester Acetoacetic Acid Isopropyl Ester Acetoacetic acid, isopropyl ester Acetoaceticacid,isopropylester acetoaceticacidisopropylester Butanoic acid, 3-oxo-, 1-methylethyl ester Butanoicacid,3-oxo-,1-methylethylester EINECS 208-798-4 Isopropyl 3-oxobutanoate Isopropyl 3-Oxobutyrate Isopropyl3-oxobutanoate MFCD00043933 propan-2-yl 3-oxobutanoate; すべてを表示

1.3 CAS登録番号: 542-08-5

1.4 CID: 68329

1.5 EINECS番号: 208-798-4

1.6 分子式: CH3COCH2COOCH(CH3)2 (isomer)

1.7 Inchi: InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3

1.8 InchiKey: GVIIRWAJDFKJMJ-UHFFFAOYSA-N

1.9 標準的な SMILES: CC(C)OC(=O)CC(=O)C

1.10 異性体 SMILES: CC(C)OC(=O)CC(=O)C

2. 性質

2.1 密度: 0.989

2.2 融点: -27 oC

2.3 沸騰点: 185.8 oC at 760 mmHg

2.4 屈折率: 1.413

2.5 よび点: 68.9 oC

2.6 PSA: 43.37000

2.7 logP: 0.91710

2.8 pKa: 11.67±0.46(Predicted)

3. セキュリティと処理

3.1 ハザードシンボル: Xi

3.2 リスクコード: R38

3.3 危険性の説明: H315

3.4 WGKドイツ: 1

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

すべてを表示

5. NMR スペクトル

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. 合成路線

542-08-5Total: 2 合成路線

73200-00-7

73200-01-8

7737-62-4 6 しいれ業者

542-08-5 80 しいれ業者

141-97-9 355 しいれ業者

73200-02-9

文献:
Journal of Organic Chemistry, , vol. 45, # 10 p. 1868 - 1880
産出: null

934-87-2 33 しいれ業者

40053-29-0

67-63-0 129 しいれ業者

108-21-4 161 しいれ業者

542-08-5 80 しいれ業者

文献:
Journal of Organic Chemistry, , vol. 75, # 17 p. 6054 - 6056
産出: null

7. 計算化学データ

分子: 144.16838g/mol
分子式: C₇H₁₂O₃
Compound Is Canonicalized: True
XLogP3-AA: 0.8
Exact Mass: 144.078644241
Monoisotopic Mass: 144.078644241
Complexity: 138
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 43.4
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABQIAAACAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. 質問と答え

How to Synthesize Isopropyl Acetoacetate Efficiently? Sep 03 2023
Basic Information Isopropyl acetoacetate, also known as 3-butanone isopropyl acetoacetate or acetoacetic acid isopropyl ester, has the CAS number 542-08-5. Its molecular formula is C7H12O3 and molecul..

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Isopropyl acetoacetate