Cyrene - CAS 53716-82-8
Catalog: |
BB068816 |
Product Name: |
Cyrene |
CAS: |
53716-82-8 |
Synonyms: |
(1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one; (5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one |
IUPAC Name: | (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one |
Description: | Cyrene is a novel bio-based green solvent used in polymerization reactions. Byproduct in the synthesis of levoglucosenone fungicidal agent. |
Molecular Weight: | 128.13 |
Molecular Formula: | C6H8O3 |
Canonical SMILES: | C1CC(=O)C2OCC1O2 |
InChI: | InChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h4,6H,1-3H2/t4-,6+/m0/s1 |
InChI Key: | WHIRALQRTSITMI-UJURSFKZSA-N |
Solubility: | Chloroform (Slightly), Ethyl Acetate (Sparingly) |
Appearance: | Light Yellow Oil |
Storage: | 4°C, Inert atmosphere |
References: | Sharipov, B. et al. Chem. Hetero. Comp., 55, 31 (2019); Marino, T. et al. J. Membrane Sci., 580, 224 (2019). |
Complexity: | 143 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 128.047344113 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 128.047344113 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 35.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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