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

Technical Data

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:	35.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2