cis-2-Butene-1,4-diol

Product Information

Molecular Formula:
C4H8O2
Molecular Weight:
88.11
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).
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
IUPAC Name
(Z)-but-2-ene-1,4-diol
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
Refractive Index
1.476-1.478 AT 25 °C
LogP
-0.47280
Vapor Pressure
0.04 [mmHg]
Odor
ODORLESS

Safety Information

Hazards
H302:
Harmful if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
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

Computed Properties

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

Patents

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CN-114181738-A Liquefied gas zero-alkali discharge ultra-deep conversion desulfurization method 2021-12-31
CN-114160196-A Preparation method and application of palladium cluster catalyst 2021-12-24
CN-114015035-A Multifunctional water reducer polyether, preparation method thereof, mud-resistant polycarboxylate water reducer derived from multifunctional water reducer polyether, and preparation method and application of mud-resistant polycarboxylate water reducer 2021-12-22
CN-114181027-A Method for preparing low-carbon olefin from methanol 2021-12-03
CN-114133309-A Method for preparing low-carbon olefin from methanol 2021-11-23
CN-113441092-A Propane dehydrogenation method and system adopting tube array type fixed bed molten salt heating reactor 2021-08-12
CN-113292707-A Preparation method of terminal group functionalized hyperbranched polyolefin 2021-06-01
CN-113582891-A H catalysis with ionic liquid as catalyst2Method for preparing mercaptoalcohol with high additional value by reacting S with epoxy and enol 2021-03-25
CN-214400397-U Liquefied gas MTBE extraction desulfurization equipment 2021-01-15
CN-112844387-A Difunctional ferronickel hydrotalcite catalyst and preparation method and application thereof 2020-12-30

Literatures

PMID Publication Date Title Journal
22029375 2011-12-16 Access to oxetane-containing psico-nucleosides from 2-methyleneoxetanes: a role for neighboring group participation? The Journal of organic chemistry
21939269 2011-10-19 Polycondensation of butenediol: synthesis of telechelic 2-butene-1,4-diol oligomers Journal of the American Chemical Society
16344248 2006-01-01 Calculation of electric dipole intensity parameter to explore some interaction between hard metal ions Pr(III) and Nd(III) with pi-electron density of butene-1,4 and butyne-1,4-diols in non-aqueous solutions: an absorption spectral study Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
16013317 2005-03-01 [Research on the modification of Kevlar fiber by polypropylene glycol and cis-2-butene-1,4-diol] Guang pu xue yu guang pu fen xi = Guang pu
15593397 2005-01-01 Separation and identification of cis and trans isomers of 2-butene-1,4-diol and lafutidine by HPLC and LC-MS Journal of Zhejiang University. Science. B
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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