Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate / Cardiovascular Agents

Acetoacetic Acid

CAS：541-50-4
MW:102.08864
MF：C4H6O3

In organic syntheses.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Acetoacetic Acid

1.2 Synonyms: 3-ketobutanoic acid 3-oxobutanoic acid; 3-KETOBUTYRATE; 3-ketobutyric acid; 3-oxobutanate; 3-oxobutanoic acid; 3-Oxobutyric acid; acetacetic acid; ACETOACETATE; acetoncarboxylic acid; Acetyl acetic acid; acetylacetic acid; diacetic acid;

1.3 CAS No.: 541-50-4

1.4 CID: 96

1.5 Molecular Formula: C4H6O3

1.6 Inchi: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

1.7 InChkey: WDJHALXBUFZDSR-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(=O)CC(=O)O

1.9 Isomers Smiles: CC(=O)CC(=O)O

2. Properties

2.1 Solubility: [1000000]

2.2 pKa: 3.58(at 18℃)

2.3 Water Solubility: [1000000]

3. Use and Manufacturing

3.1 Definition: ChEBI: A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. Acetoacetic Acid Preparation Products And Raw materials Raw materials

3.2 Description: ChEBI: A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent.

3.3 Usage: In organic syntheses.

4. Safety and Handling

4.1 Safety: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.;S36:Wear suitable protective clothing.;

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Synthesis Route

541-50-4Total: 75 Synthesis Route

77-92-9 1376 Suppliers

541-50-4 17 Suppliers

71-00-1 404 Suppliers

541-50-4 17 Suppliers

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8. Precursor and Product

precursor:

625-72-9

64-17-5

61-90-5

71-00-1

87-69-4

77-92-9

300-85-6

87-73-0

105-45-3

141-97-9

product:

93-68-5

7379-29-5

77-92-9

300-85-6

590-54-5

93-70-9

1487-49-6

110-17-8

57987-84-5

64-19-7

3949-36-8

9. Computed Properties

Molecular Weight：102.08864g/mol
Molecular Formula：C₄H₆O₃
Compound Is Canonicalized：True
Exact Mass：-0.4
XLogP3-AA：102.031694049
Monoisotopic Mass：102.031694049
Complexity：95.1
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：54.4
Heavy Atom Count：：7
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：AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgAIAICQCAAAAAAAAAAAAAEAAAAAABQIAAAAQAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Uses: In organic syntheses.

Definition: ChEBI: A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent.

11. Toltal 14 Suppliers View more

CANGZHOU ENKE PHARMA-TECH CO.,LTD

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Fuao Chemical Technology Co., Ltd.

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Hangzhou Utanpharma biology co,.Ltd

^1YR

Tel: Update Time:2024/11/13

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Jiaxing Isen Chemical Co.,Ltd

Tel: Update Time:2022/05/26

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Sino-Biochemical Laboratory Co., Ltd.

Tel: Update Time:2021/06/02

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12. Related Questions

: What is the reaction that supports the keto and enol form of acetoacetate?Ethyl acetoacetate is subject to keto-enol tautomerism. In the neat liquid at 33 °C, the enol consists of 15% of the total. [3] Ethyl acetoacetate is often used in theacetoacetic ester synthesis simil..

13. Realated Product Infomation