Acetoacetato isopropílico
- IUPAC Nombre：propan-2-yl 3-oxobutanoate
- CAS Registry Number: 542-08-5
- Peso molecular：144.17
1. Nombres y Identificadores
- 1.1 Nombre del producto
- Acetoacetato isopropílico
- 1.2 Sinónimos
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
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- 1.3 CAS Registry Number
- 542-08-5
- 1.4 CID
- 68329
- 1.5 Número EINECS
- 208-798-4
- 1.6 Fórmula molecular
- 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 Canónico SMILES
- CC(C)OC(=O)CC(=O)C
- 1.10 Isómero SMILES
- CC(C)OC(=O)CC(=O)C
2. Propiedades
- 2.1 Densidad
- 0.989
- 2.2 Punto de Derretimiento
- -27 oC
- 2.3 Punto de Hierro
- 185.8 oC at 760 mmHg
- 2.4 Índice refractivo
- 1.413
- 2.5 Punto de Flash
- 68.9 oC
- 2.6 PSA
- 43.37000
- 2.7 logP
- 0.91710
- 2.8 pKa
- 11.67±0.46(Predicted)
3. Seguridad y Manejo
- 3.1 Código de peligro
- Xi
- 3.2 Código de riesgo
- R38
- 3.3 Descripción del peligro
- H315
- 3.4 Wgk Alemania
- 1
4. MSDS
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. Árbol de objetos
542-08-5Total: 2 Árbol de objetos
7. Datos químicos computacionales
- Peso molecular: 144.16838g/mol
- Fórmula molecular: 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. preguntas y respuestas
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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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10. información real del producto
skype
1YR
