(1R)-TRANS-1,2-CYCLOPENTANEDIOL MONOACETATE
- Iupac Name：[(1R,2R)-2-hydroxycyclopentyl] acetate
- CAS No.: 105663-22-7
- Molecular Weight：144.17
- Modify Date.: 2022-10-27 02:36
1. Names and Identifiers
- 1.1 Name
- (1R)-TRANS-1,2-CYCLOPENTANEDIOL MONOACETATE
- 1.2 Synonyms
(+/-)-1-acetoxy-2-hydroxycyclopentane (1R,2R)-TRANS-2-ACETOXY-1-CYCLOPENTANOL 1,2-Cyclopentanediol, 1-acetate, (1R,2R)- 1,2-trans-cyclopentanediol mono-acetate MFCD00082578 trans-1,2-cyclopentanediol monoacetate trans-2-acetoxycyclopentan-1-ol trans-2-acetoxycyclopentanol
- 1.3 CAS No.
- 105663-22-7
- 1.4 CID
- 12483669
- 1.5 Molecular Formula
- C7H12O3 (isomer)
- 1.6 Inchi
- InChI=1S/C7H12O3/c1-5(8)10-7-4-2-3-6(7)9/h6-7,9H,2-4H2,1H3/t6-,7-/m1/s1
- 1.7 InChIkey
- YRJFZPSFQDTFRK-RNFRBKRXSA-N
- 1.8 Canonical Smiles
- CC(=O)OC1CCCC1O
- 1.9 Isomers Smiles
- CC(=O)O[C@@H]1CCC[C@H]1O
2. Properties
- 2.1 Density
- 1.102 g/mL at 20 °C(lit.)
- 2.1 Boiling point
- 200.1°C at 760 mmHg
- 2.1 Refractive index
- n20/D 1.455
- 2.1 Flash Point
- 77.5°C
- 2.1 Precise Quality
- 144.07900
- 2.1 PSA
- 46.53000
- 2.1 logP
- 0.46290
3. Safety and Handling
- 3.1 Safety Statements
- S23
- 3.1 WGK Germany
- 3
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
5. Computational chemical data
- Molecular Weight: 144.17g/mol
- Molecular Formula: C7H12O3
- Compound Is Canonicalized: True
- XLogP3-AA: 0.4
- Exact Mass: 144.078644241
- Monoisotopic Mass: 144.078644241
- Complexity: 133
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 46.5
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 2
- 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: AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAAAAAABEAIAAAACQAAEAAADAACAIAgAAAAAAAAAAAAAAAAAAAAAAAAAACAAAA==
6. Recommended Suppliers
7. Realated Product Infomation
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