2-Hexene, 1-iodo-
- Iupac Name：1-iodohex-2-ene
- CAS No.: 118653-96-6
- Molecular Weight：210.058
- Modify Date.: 2022-11-09 09:44
1. Names and Identifiers
- 1.1 Name
- 2-Hexene, 1-iodo-
- 1.2 Synonyms
115977-54-3 1-IODOHEX-2-ENE 2-Hexene, 1-iodo-, (E)- ACMC-20mlo4 ACMC-20mnxv CTK0C6121 CTK0F9787
- 1.3 CAS No.
- 118653-96-6
- 1.4 CID
- 71338790
- 1.5 Molecular Formula
- C6H11I (isomer)
- 1.6 Inchi
- InChI=1S/C6H11I/c1-2-3-4-5-6-7/h4-5H,2-3,6H2,1H3
- 1.7 InChIkey
- SHZUPNQWZAHROG-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCC=CCI
- 1.9 Isomers Smiles
- CCCC=CCI
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
118653-96-6Total: 1 Synthesis Route
6. Computational chemical data
- Molecular Weight: 210.058g/mol
- Molecular Formula: C6H11I
- Compound Is Canonicalized: True
- XLogP3-AA: 3.3
- Exact Mass: 209.99055
- Monoisotopic Mass: 209.99055
- Complexity: 48.1
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Topological Polar Surface Area: 0
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAgAAAACACCAAACAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAAAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8. Realated Product Infomation
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