Acetoessigsäure
- IUPACName：3-oxobutanoic acid
- CAS Registry Number: 541-50-4
- Molekulargewicht：102.08864
1. Namen und Bezeichner
- 1.1 Produktname
- Acetoessigsäure
- 1.2 Synonyme
Essigsäure, 3-Oxobuttersäure, Acetoncarbonsäure, 3-Ketobuttersäure, 3-Oxobuttersäure, Essigsäure, Diessigsäure, Acetoacetat, 3-Ketobuttersäure
- 1.3 CAS Registry Number
- 541-50-4
- 1.4 CID
- 96
- 1.5 Summenformel
- 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 Kanonisch SMILES
- CC(=O)CC(=O)O
- 1.9 Isomere SMILES
- CC(=O)CC(=O)O
2. Eigenschaften
- 2.1 Dichte
- 1.182
- 2.2 Schmelzpunkt
- 36-37 °
- 2.3 Siedepunkt
- 237.7°Cat760mmHg
- 2.4 Brechungsindex
- 1.427
- 2.5 Blitzpunkt
- 111.8°C
- 2.6 PSA
- 54.37000
- 2.7 logP
- 0.05010
- 2.8 Löslich
- [1000000]
- 2.9 pKa
- 3.58(at 18℃)
3. Sicherheit und Handhabung
- 3.1 Risiko-Codes
- R36/37
- 3.2 Gefahrenkategorie
- 8
- 3.3 RIDADR
- 1759
- 3.4 Sicherheit und Gefahren
-
| RIDADR |
1759 |
| Speicherklasse |
8 |
| Verpackungsgruppe |
III |
4. SDB-Informationen
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
6. Synthetischer Weg.
541-50-4Total: 75 Synthetischer Weg.
7. Computerchemische Daten
- Masse moléculaire: 102.08864g/mol
- Summenformel: 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==
8. Frage zu Antwort
-
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..
9. Empfohlene Lieferanten
-
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10. Realisierte Produktinformationen
skype
2YRS
