(2E)-4-(Acetyloxy)-2-butenal - CAS 38982-39-7

Technical Data

IUPAC Name:	[(Z)-1-oxobut-2-en-2-yl] acetate
Description:	(2E)-4-(Acetyloxy)-2-butenal is an intermediate in the synthesis of (2E)-4-Hydroxy-2-butenal (H830820). (2E)-4-Hydroxy-2-butenal has been used as a reactant for organic reactions such as Henry reaction, [4+2] annulation (Robinson annulation) and asymmetric Michael addition.
Molecular Weight:	128.13
Molecular Formula:	C6H8O3
Canonical SMILES:	CC=C(C=O)OC(=O)C
InChI:	InChI=1S/C6H8O3/c1-3-6(4-7)9-5(2)8/h3-4H,1-2H3/b6-3-
InChI Key:	WJDDIGRHHXHPBE-UTCJRWHESA-N
Solubility:	Dichloromethane, Ethyl Acetate
Appearance:	Light Yellow Oil
Storage:	-20°C
References:	Akagawa, K., et al. Org. Biomol. Chem., 10, 4839-43 (2012); Cheng, J.T., et al. Eur. J. Org. Chem., 2015, 1047-53 (2015); Hong, B.C., et al. Chem. Comm., 48, 7790-92 (2012).

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
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:	3
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5