1,2-Cyclopentanediol,1,2-diacetate, (1R,2R)-rel- structure

3D Mol Similar

1,2-Cyclopentanediol,1,2-diacetate, (1R,2R)-rel-

: Iupac Name：[(1R,2R)-2-acetyloxycyclopentyl] acetate; CAS No.: 26620-22-4; Molecular Weight：186.20506; Modify Date.: 2023-02-11 07:46

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1,2-Cyclopentanediol,1,2-diacetate, (1R,2R)-rel-; 1.2 Synonyms; (1R,2R)-1,2-Cyclopentanediyl diacetate (1S)-1,2-Cyclopentanediyl diacetate 1,2-Cyclopentanediol 1,2-Cyclopentanediol, diacetate, (1R,2R)- 1,2-Cyclopentanediol, diacetate, (1S)- 1,2-Cyclopentanediol, diacetate, trans- 1,2-Cyclopentanediol, diacetate, trans- (8CI) 1,2-Cyclopentanediol,diacetate, (1R,2R)-rel- (9CI) 1,2-trans-cyclopentanediol 1,2-trans-cyclopentanediol diacetate 1beta,2alpha-Diacetoxycyclopentane CTK4F8222 Cyclopentane-1,2-diyl diacetate DTXSID50949455 NSC 45679 NSC45679 rac-trans-1,2-cyclopentanediol rac-trans-cyclopentane-1,2-diol trans-1,2-cyclopentanediol diacetate trans-1,2-Diacetoxycyclopentane trans-1,2-Dihydroxycyclopentane Trans-cyclopentane-1,2-diyl diacetate trans-Cyclopentanediol-1,2 ZINC4804289; View all

1.3 CAS No.: 26620-22-4

1.4 CID: 239899

1.5 Molecular Formula: C9H14O4 (isomer)

1.6 Inchi: InChI=1S/C9H14O4/c1-6(10)12-8-4-3-5-9(8)13-7(2)11/h8-9H,3-5H2,1-2H3/t8-,9-/m1/s1

1.7 InChIkey: BXAYTJKZGSJCRS-RKDXNWHRSA-N

1.8 Canonical Smiles: CC(=O)OC1CCCC1OC(=O)C

1.9 Isomers Smiles: CC(=O)O[C@@H]1CCC[C@H]1OC(=O)C

2. Properties

2.1 Density: 1.11

2.1 Boiling point: 228.5°Cat760mmHg

2.1 Refractive index: 1.455

2.1 Flash Point: 105.1°C

2.1 Precise Quality: 186.08900

2.1 PSA: 52.60000

2.1 logP: 1.03370

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

View all

4. Synthesis Route

26620-22-4Total: 13 Synthesis Route

3008-40-0 3 Suppliers

26620-22-4

Literatures:
Tkachuk; Lee Canadian Journal of Chemistry, 1959 , vol. 37, p. 1644,1649
Yield: ~%

5057-99-8 13 Suppliers

26620-22-4

Literatures:
Verkade et al. Justus Liebigs Annalen der Chemie, 1930 , vol. 477, p. 279,288
Yield: ~%

91005-27-5

26620-22-4

Literatures:
Denmark, Scott E.; Moon, Young-Choon; Cramer, Christopher J.; Dappen, Michael S.; Senanayake, C. B. W. Tetrahedron, 1990 , vol. 46, # 21 p. 7373 - 7392
Yield: ~13%

View all

5. Computational chemical data

Molecular Weight: 186.20506g/mol
Molecular Formula: C₉H₁₄O₄
Compound Is Canonicalized: True
XLogP3-AA: 1
Exact Mass: 186.08920892
Monoisotopic Mass: 186.08920892
Complexity: 190
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 52.6
Heavy Atom Count: 13
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: AAADccBwOAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAABAAIAAAACAAAEAAACAACAIAgAAAAAAAAAAAAAAAAAAAAAAAAAACAAAA==

7. Realated Product Infomation

132065-10-2 1,2-Cyclopentanediol,4-(6-amino-9H-purin-9-yl)-, (1R,2R)-rel-

59719-74-3 1,3-CYCLOPENTANEDIOL

4065-92-3 1,2-Cyclopentanediol

5057-99-8 (+/-)-TRANS-1,2-CYCLOPENTANEDIOL

5057-98-7 CIS-1,2-CYCLOPENTANEDIOL

86703-52-8 (+/-)-TRANS-1,2-CYCLOPENTANEDIOL

63261-45-0 (1S)-TRANS-1,2-CYCLOPENTANEDIOL

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