4-Vinyl-1,3-dioxolan-2-one CAS#: 4427-96-7; ChemWhat Code: 32928

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name4-Vinyl-1,3-dioxolan-2-one
IUPAC Name4-ethenyl-1,3-dioxolan-2-one
Molecular Structure4-Vinyl-13-dioxolan-2-one-CAS-4427-96-7
CAS Registry Number 4427-96-7
MDL NumberMFCD00143315
Synonyms4427-96-7
Vinylethylene Carbonate
1,3-Dioxolan-2-one, 4-ethenyl-
DTXSID60883553
DTXCID901023074
4-Vinyl-1,3-dioxolan-2-one
4-ethenyl-1,3-dioxolan-2-one
MFCD00143315
SCHEMBL48013
2-Oxo-4-vinyl-1,3-dioxolane
4-vinyl-[1,3]dioxolan-2-one
4-vinyl-1,3-dioxaolane-2-one
4-Vinyl-1,3-dioxolan-2-one, stabilized with 0.1% hydroquinone
AKOS015891117
4-Vinyl-1,3-dioxolan-2-one, 99%
CS-W011250
AS-11362
DB-051205
EN300-7374804
Molecular FormulaC5H6O3
Molecular Weight114.1
InChIInChI=1S/C5H6O3/c1-2-4-3-7-5(6)8-4/h2,4H,1,3H2
InChI KeyBJWMSGRKJIOCNR-UHFFFAOYSA-N
SMILESC=CC1COC(=O)O1
Patent Information
Patent IDTitlePublication Date
CN116462654Preparation method of cyclic ethylene carbonate compound2023
CN112979606Method for preparing cyclic carbonate by immobilizing CO2 under catalysis of organic boric acid2021
US2020/28214ELECTROLYTE SOLUTION, ELECTROCHEMICAL DEVICE, LITHIUM ION SECONDARY BATTERY AND MODULE2020
CN104447495Chiral β – substituted – α, β – unsaturated amino alcohol compound preparation method2017
CN105801519DIAZABICYCLOOCTANE DERIVATIVES COMPRISING A QUATERNERY AMMONIUM GROUP FOR USE AS ANTIBACTERIAL AGENTS2016
WO2013/169362METHODS AND SYSTEMS FOR THE FORMATION OF CYCLIC CARBONATES2013
 US2004/44229Process for alpha,beta-dihydroxyalkenes and derivatives2004

Physical Data

AppearanceColorless and transparent liquid
Boiling Point, °CPressure (Boiling Point), Torr
77 – 88
121 – 121.59.9758
43 – 450.1
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.1827425

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1100
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6
Spectrum1H
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts, Spectrum13Cchloroform-d1
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bands, Spectrum
Bandspotassium bromide
Spectrum
Bands, Spectrumchloroform
Bandsneat (no solvent)
Bandsneat (no solvent)
Bands, Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of VEC CAS 4427-96-7
Route of Synthesis (ROS) of VEC CAS 4427-96-7
ConditionsYield
With cobalt-impregnated 2D-nanofibrous covalent organic framework In neat (no solvent) at 120℃; under 750.075 Torr; for 5h; Catalytic behavior;99%
With tetrabutylammomium bromide; Dy(3+)2C3H7NOC27H13FNO8(3-)*H2O at 80℃; under 760.051 Torr; Catalytic behavior;99%
With tetrabutylammomium bromide; {(Me2NH2)[Yb4(BDCP)2(μ3-OH)2(μ2-HCO2)(H2O)2]·5DMF·H2O}n In neat (no solvent) at 60℃; under 760.051 Torr; for 7h; Catalytic behavior;98%

Safety and Hazards

Pictogram(s)skullexclamation-markhealth-hazard
SignalDanger
GHS Hazard StatementsH301 (80.3%): Toxic if swallowed [Danger Acute toxicity, oral]
H317 (15.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H373 (16.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement CodesP260, P261, P264, P270, P272, P280, P301+P316, P302+P352, P319, P321, P330, P333+P317, P362+P364, P405, and P501

Other Data

TransportationUnder the room temperature and away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight114.101
logP0.92
HBA3
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)35.53
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
4-Vinyl-1,3-dioxolan-2-one CAS#: 4427-96-7 is primarily used as an electrolyte additive in lithium-ion batteries to enhance SEI formation and improve battery performance.

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Warshel Chemical Ltdhttps://www.warshel.com/
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