cinnamyl acetoacetate
- Iupac Name：[(Z)-3-phenylprop-2-enyl] 3-oxobutanoate
- CAS No.: 57582-46-4
- Molecular Weight：218.25
- Modify Date.: 2023-11-06 06:34
- Introduction:
Light brown liquid
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1. Names and Identifiers
- 1.1 Name
- cinnamyl acetoacetate
- 1.2 Synonyms
(2E)-3-Phenyl-2-propen-1-yl 3-oxobutanoate (2E)-3-Phenylprop-2-en-1-yl 3-oxobutanoate 3-Oxobutanoic acid 3-phenyl-2-propenyl ester 3-Oxobutyric acid-3-phenyl-2-propenyl ester 3-Phenyl-2-propen-1-yl 3-oxobutanoate 4-Phenyl-2-buten-1-yl acetoacetate Acetoacetic acid 3-phenyl-2-propenyl ester Butanoic acid, 3-oxo-, (2E)-3-phenyl-2-propen-1-yl ester Butanoic acid, 3-oxo-, 3-phenyl-2-propen-1-yl ester Butanoic acid, 3-oxo-, 3-phenyl-2-propenyl ester cinmyl acetoacetate cinnamyl 3-oxobutanoate Cinnamyl3-oxobutanoate Diacetic Acid Styracine Einecs 260-826-4
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- 1.3 CAS No.
- 57582-46-4
- 1.4 CID
- 6538394
- 1.5 EINECS(EC#)
- 260-826-4
- 1.6 Molecular Formula
- C13H14O3 (isomer)
- 1.7 Inchi
- InChI=1S/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3/b8-5+
- 1.8 InChIkey
- BDCAQAAKRKWXFW-VMPITWQZSA-N
- 1.9 Canonical Smiles
- CC(=O)CC(=O)OCC=CC1=CC=CC=C1
- 1.10 Isomers Smiles
- CC(=O)CC(=O)OC/C=C/C1=CC=CC=C1
2. Properties
- 2.1 Density
- 1.1029 g/cm3(Temp: 25 °C)
- 2.1 Boiling point
- 101-104 °C(Press: 0.025 Torr)
- 2.1 Refractive index
- 1.546
- 2.1 Flash Point
- 158.6°C
- 2.1 Precise Quality
- 218.09400
- 2.1 PSA
- 43.37000
- 2.1 logP
- 2.22210
- 2.1 Chemical Properties
- Light brown liquid cinnamyl acetoacetate Supplier
- 2.2 pKa
- 10.44±0.46(Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
4. Other Information
- 4.0 Chemical Properties
- Light brown liquid
5. Computational chemical data
- Molecular Weight: 218.25g/mol
- Molecular Formula: C13H14O3
- Compound Is Canonicalized: True
- XLogP3-AA: 2.1
- Exact Mass: 218.094294304
- Monoisotopic Mass: 218.094294304
- Complexity: 262
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 43.4
- Heavy Atom Count: 16
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyCIAABACIAqDSCAACAAAgAAAIiAEAAIgIJDaIMRCCMAAkoAAIqAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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7. Realated Product Infomation
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