cis-2-Butene-1,4-diol - CAS 6117-80-2

Catalog:	BB030985
Product Name:	cis-2-Butene-1,4-diol
CAS:	6117-80-2
Synonyms:	2-Butene-1,4-diol, (2Z)-; (2Z)-2-Butene-1,4-diol; 2-Butene-1,4-diol, (Z)-; 2-Butene-1,4-diol, cis-; (Z)-1,4-Dihydroxy-2-butene; (Z)-2-Buten-1,4-diol; (Z)-2-Butene-1,4-diol; cis-1,4-Dihydroxy-2-butene; cis-But-2-en-1,4-diol

Technical Data

Related CAS:	88450-00-4 (Deleted CAS) 110-64-5 (rac-isomer) 821-11-4 (E-isomer)
IUPAC Name:	(Z)-but-2-ene-1,4-diol
Description:	cis-2-Butene-1,4-diol is an impurity of Gadobutrol, which is a nonionic, paramagnetic contrast agent developed for tissue contrast enhancement in magnetic resonance imaging (MRI).
Molecular Weight:	88.11
Molecular Formula:	C4H8O2
Canonical SMILES:	C(C=CCO)O
InChI:	InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-
InChI Key:	ORTVZLZNOYNASJ-UPHRSURJSA-N
Boiling Point:	235°C
Melting Point:	4°C
Flash Point:	128 °C
Purity:	95%
Density:	1.082 g/cm3
Solubility:	Soluble in DMSO (Sparingly), Methanol (Sparingly)
Appearance:	Clear Colourless Oily Matter
Storage:	Store at 2-8°C
MDL:	MFCD00002924
LogP:	-0.47280
Refractive Index:	1.476-1.478 AT 25 °C
Vapor Pressure:	0.04 [mmHg]

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22497256	20120501	Design and synthesis of novel threosyl-5'- deoxyphosphonic acid purine analogues as potent anti-HIV agents	Nucleosides, nucleotides & nucleic acids
22029375	20111216	Access to oxetane-containing psico-nucleosides from 2-methyleneoxetanes: a role for neighboring group participation?	The Journal of organic chemistry
21939269	20111019	Polycondensation of butenediol: synthesis of telechelic 2-butene-1,4-diol oligomers	Journal of the American Chemical Society
19788286	20100119	Selective reactions and adsorption geometries of a multifunctional molecule: cis-2-butene-1,4-diol on Si(100)-2 x 1	Langmuir : the ACS journal of surfaces and colloids
19505078	20090708	Asymmetric 1,4-dihydroxylation of 1,3-dienes by catalytic enantioselective diboration	Journal of the American Chemical Society

Complexity:	34.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	88.052429494
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	88.052429494
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.8