Acetoacetic Acid
- Iupac Name：3-oxobutanoic acid
- CAS No.: 541-50-4
- Molecular Weight：102.08864
- Modify Date.: 2022-11-05 02:12
- Introduction: ChEBI: A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent.
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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
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- 1.3 CAS No.
- 541-50-4
- 1.4 CID
- 96
- 1.5 Molecular Formula
- C4H6O3 (isomer)
- 1.6 Inchi
- InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
- 1.7 InChIkey
- 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 Density
- 1.182
- 2.1 Melting point
- [36.5]
- 2.1 Boiling point
- 237.7°Cat760mmHg
- 2.1 Refractive index
- 1.427
- 2.1 Flash Point
- 111.8°C
- 2.1 Precise Quality
- 102.03200
- 2.1 PSA
- 54.37000
- 2.1 logP
- 0.05010
- 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 Usage
- In organic syntheses.
4. Safety and Handling
- 4.1 Risk Statements
- R36/37
- 4.1 Safety Statements
- S26;S36
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 8
- 4.1 RIDADR
- 1759
- 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
7. Synthesis Route
541-50-4Total: 75 Synthesis Route
8. Other Information
- 8.0 Uses
- In organic syntheses.
- 8.1 Definition
- ChEBI: A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent.
9. Computational chemical data
- Molecular Weight: 102.08864g/mol
- Molecular Formula: C4H6O3
- Compound Is Canonicalized: True
- XLogP3-AA: -0.4
- Exact Mass: 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. Question & Answer
-
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..
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