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
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
Related CAS
88450-00-4 (Deleted CAS) 110-64-5 (rac-isomer) 821-11-4 (E-isomer)
Safety Information
Hazards
H302:
Harmful if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
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
| Publication Number | Title | Priority Date |
|---|---|---|
| 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 |
