1,4-Cyclohexadiene Monoepoxide - CAS 6253-27-6

Catalog:	BB068945
Product Name:	1,4-Cyclohexadiene Monoepoxide
CAS:	6253-27-6
Synonyms:	1,2-Epoxy-4-cyclohexene; 1,4-Cyclohexadiene 1,2-Oxide; 1,4-Cyclohexadiene Monoxide; 4,5-Epoxy-1-cyclohexene; 4,5-Epoxycyclohexene; Cyclohexene 4,5-Epoxide; NSC 116459; NSC 196239

Technical Data

IUPAC Name:	7-oxabicyclo[4.1.0]hept-3-ene
Description:	1,4-Cyclohexadiene Monoepoxide is a synthetic intermediate. It is used as a reactant in the enantioselective formal synthesis of 4-demethoxydaunomycin. Also used in the asymmetric synthesis of b-amino and vicinal amino alcohols.
Molecular Weight:	96.13
Molecular Formula:	C6H8O
Canonical SMILES:	C1C=CCC2C1O2
InChI:	InChI=1S/C6H8O/c1-2-4-6-5(3-1)7-6/h1-2,5-6H,3-4H2
InChI Key:	QLQSJLSVPZCPPZ-UHFFFAOYSA-N
Solubility:	Chloroform, Ethyl Acetate
Appearance:	Clear Colorless Oil
Storage:	4°C
References:	Sekine, A., et al. Tetrahedron, 58, 75 (2002); Carree, F., et al. Org. Lett., 7, 1023 (2005); Arai, K., et al. J. Am. Chem. Soc., 129, 8103 (2007).

Complexity:	94.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	96.057514874
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	96.057514874
Rotatable Bond Count:	0
Topological Polar Surface Area:	12.5Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1