3-OXOENANTHIC ACID ETHYL ESTER
- Iupac Name：ethyl 3-oxoheptanoate
- CAS No.: 7737-62-4
- Molecular Weight：172.224
- Modify Date.: 2022-11-29 04:00
1. Names and Identifiers
- 1.1 Name
- 3-OXOENANTHIC ACID ETHYL ESTER
- 1.2 Synonyms
3-Ketoenanthic acid ethyl ester 3-KETOHEPTANOIC ACID ETHYL ESTER 3-Oxoenanthic Acid Ethyl Ester 3-OXOHEPTANOIC ACID ETHYL ESTER Ethyl 3-ketoheptanoate ETHYL 3-OXOENANTHATE ETHYL 3-OXOHEPTANOATE Ethyl valeroylacetate Ethyl β-oxoheptanoate Heptanoic acid, 3-oxo-, ethyl ester Oxoenanthicacidethylester
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- 1.3 CAS No.
- 7737-62-4
- 1.4 CID
- 559036
- 1.5 Molecular Formula
- C9H16O3 (isomer)
- 1.6 Inchi
- InChI=1S/C9H16O3/c1-3-5-6-8(10)7-9(11)12-4-2/h3-7H2,1-2H3
- 1.7 InChIkey
- UKRVECBFDMVBPU-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCCC(=O)CC(=O)OCC
- 1.9 Isomers Smiles
- CCCCC(=O)CC(=O)OCC
2. Properties
- 2.1 Density
- 0,97
- 2.1 Boiling point
- 111 °C / 15mmHg
- 2.1 Refractive index
- 1.426
- 2.1 Flash Point
- 86°C
- 2.1 Precise Quality
- 172.11000
- 2.1 PSA
- 43.37000
- 2.1 logP
- 1.69890
- 2.1 Appearance
- Colorless to Almost colorless clear liquid
3. Safety and Handling
- 3.1 Safety Statements
- 23-24/25
4. 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
6. Synthesis Route
7737-62-4Total: 31 Synthesis Route
8. Computational chemical data
- Molecular Weight: 172.224g/mol
- Molecular Formula: C9H16O3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 172.109944368
- Monoisotopic Mass: 172.109944368
- Complexity: 152
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 43.4
- Heavy Atom Count: 12
- 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: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABYIAAACAAAEIAAAAAGIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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10. Realated Product Infomation
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