1,2-Cyclopentanediol
- Iupac Name：cyclopentane-1,2-diol
- CAS No.: 4065-92-3
- Molecular Weight：102.133
- Modify Date.: 2022-11-26 04:42
1. Names and Identifiers
- 1.1 Name
- 1,2-Cyclopentanediol
- 1.2 Synonyms
1,2-Cyclopentandiol
- 1.3 CAS No.
- 4065-92-3
- 1.4 CID
- 95497
- 1.5 Molecular Formula
- C5H10O2 (isomer)
- 1.6 Inchi
- InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2
- 1.7 InChIkey
- VCVOSERVUCJNPR-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1CC(C(C1)O)O
- 1.9 Isomers Smiles
- C1CC(C(C1)O)O
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
4065-92-3Total: 19 Synthesis Route
6. Computational chemical data
- Molecular Weight: 102.133g/mol
- Molecular Formula: C5H10O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 102.068079557
- Monoisotopic Mass: 102.068079557
- Complexity: 55.1
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 40.5
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAEAAABAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAA==
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