Pentanal, 2-(methylseleno)-
- Iupac Name：2-methylselanylpentanal
- CAS No.: 88088-12-4
- Molecular Weight：179.13
- Modify Date.: 2022-11-09 12:56
1. Names and Identifiers
- 1.1 Name
- Pentanal, 2-(methylseleno)-
- 1.2 Synonyms
2-(METHYLSELANYL)PENTANAL CTK3B8341 DTXSID60516314
- 1.3 CAS No.
- 88088-12-4
- 1.4 CID
- 13047310
- 1.5 Molecular Formula
- C6H12OSe (isomer)
- 1.6 Inchi
- InChI=1S/C6H12OSe/c1-3-4-6(5-7)8-2/h5-6H,3-4H2,1-2H3
- 1.7 InChIkey
- SNUZACCNYBCJQO-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCC(C=O)[Se]C
- 1.9 Isomers Smiles
- CCCC(C=O)[Se]C
2. Properties
- 2.1 PSA
- 17.07000
- 2.1 logP
- 1.52620
3. 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
4. Synthesis Route
88088-12-4Total: 1 Synthesis Route
6. Computational chemical data
- Molecular Weight: 179.13g/mol
- Molecular Formula: C6H12OSe
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 180.00534
- Monoisotopic Mass: 180.00534
- Complexity: 63.5
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 17.1
- Heavy Atom Count: 8
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgIAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgCAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8. Realated Product Infomation
skype
![2-[Bis(methylseleno)]propane](https://structimg.guidechem.com/10/22/523221.png)
