(2E)-4-Methoxy-2-butenoic Acid - CAS 63968-74-1

Catalog:	BB060185
Product Name:	(2E)-4-Methoxy-2-butenoic Acid
CAS:	63968-74-1
Synonyms:	(E)-4-Methoxy-2-butenoic Acid

Technical Data

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Computed Properties

IUPAC Name:	(E)-4-methoxybut-2-enoic acid
Description:	(2E)-4-Methoxy-2-butenoic Acid is used in the protection of hydroxy groups in molecules forming esters such as cronate.
Molecular Weight:	116.12
Molecular Formula:	C5H8O3
Canonical SMILES:	COCC=CC(=O)O
InChI:	InChI=1S/C5H8O3/c1-8-4-2-3-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+
InChI Key:	ZOJKRWXDNYZASL-NSCUHMNNSA-N
Melting Point:	59-63°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Pale Yellow Solid
Storage:	4°C, Inert atmosphere
References:	Arentzen, R. et al. J. Chem. Soc. Chem. Comm. 8, 270 (1977).

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	95.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	116.047344113
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	116.047344113
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1