Acetessigs?ure-isopropylester
- IUPACName：propan-2-yl 3-oxobutanoate
- CAS Registry Number: 542-08-5
- Molekulargewicht：144.17
1. Namen und Bezeichner
- 1.1 Produktname
- Acetessigs?ure-isopropylester
- 1.2 Synonyme
Isopropyl-acetoacetat
- 1.3 CAS Registry Number
- 542-08-5
- 1.4 CID
- 68329
- 1.5 EINECS-Nummer
- 208-798-4
- 1.6 Summenformel
- 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 Kanonisch SMILES
- CC(C)OC(=O)CC(=O)C
- 1.10 Isomere SMILES
- CC(C)OC(=O)CC(=O)C
2. Eigenschaften
- 2.1 Dichte
- 0.989
- 2.2 Schmelzpunkt
- -27 oC
- 2.3 Siedepunkt
- 185.8 oC at 760 mmHg
- 2.4 Brechungsindex
- 1.413
- 2.5 Blitzpunkt
- 68.9 oC
- 2.6 PSA
- 43.37000
- 2.7 logP
- 0.91710
- 2.8 pKa
- 11.67±0.46(Predicted)
3. Sicherheit und Handhabung
- 3.1 Gefahrensymbole
- Xi
- 3.2 Risiko-Codes
- R38
- 3.3 Gefahrenbeschreibung
- H315
- 3.4 WGK Deutschland
- 1
4. SDB-Informationen
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
6. Synthetischer Weg.
542-08-5Total: 2 Synthetischer Weg.
7. Computerchemische Daten
- Masse moléculaire: 144.16838g/mol
- Summenformel: 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. Frage zu Antwort
-
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..
9. Empfohlene Lieferanten
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- Products:API',s intermediates,fine chemicals and plant extracts.
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- Products:APIs;Intermediate and other fine chemical products;Custom Synthesis.
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- Products:Mainly engaged in electronic chemicals, pharmaceutical intermediates, pesticide intermediates, ultraviolet absorbent, food additives and other fine chemical products
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10. Realisierte Produktinformationen
skype
1YR
