CAS 37830-90-3 4,5-Dimethyl-1,3-dioxol-2-one (HCID 142210)

Substructure search Find similar structures

Basic information

CAS: 37830-90-3
Standard SMILES: Cc1oc(=O)oc1C
InChIKey: QYIOFABFKUOIBV-UHFFFAOYSA-N
Molecular formula: C5H6O3
Average molar mass: 114.1 g/mol
Monoisotopic mass: 114.03169405

Names & identifiers

Preferred name: 4,5-Dimethyl-1,3-dioxol-2-one
IUPAC: 4,5-dimethyl-1,3-dioxol-2-one
English name: 4,5-Dimethyl-1,3-dioxol-2-one
Molecular formula: C5H6O3
Molecular weight: 114.1

Names & synonyms

4,5-Dimethyl-1,3-dioxol-2-oneQYIOFABFKUOIBV-UHFFFAOYSA-RefChem:507808678-111-4InChI=1/C5H6O3/c1-3-4(2)8-5(6)7-3/h1-2H337830-90-31,3-Dioxol-2-one,4,5-dimethyl-MFCD001351391,3-Dioxol-2-one, 4,5-dimethyl-Dimethyldioxolone4,5-dimethyl-1,3-dioxolen-2-oneOlmesartan Impurity 14

Show more names

DMDOAZATMint-A3-dioxol-2-oneORDIMETHYLDIOXOLONE4,5-Dimethyl-1,3-dioOlmesartan Impurity 545-Dimethyl-1,3-dioxol-2-one

dimethylvinylene carbonatedimethyl-2H-1,3-dioxol-2-oneOlmesartan Impurity 70SCHEMBL27695SCHEMBL27696DTXSID709588624,5-dimethyl-1,3-dioxole-2-one4,5-dimethyl-2-oxo-1,3-dioxole

Database identifiers

CAS: 37830-90-3
PubChem CID: 142210
DTXSID: DTXSID70958862
EC Number: 678-111-4
Nikkaji: J208.441D

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: 78 °C · 78°C
Boiling point: 130 °C · 130 °C / 6mmHg
Density: 1.181 · 1.181±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
form: Solid
color: White
InChI: InChI=1S/C5H6O3/c1-3-4(2)8-5(6)7-3/h1-2H3
InChIKey: QYIOFABFKUOIBV-UHFFFAOYSA-N
SMILES: O1C(C)=C(C)OC1=O
CAS DataBase Reference: 37830 · 37830-90-3(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1,3-Dioxol-2-one,4,5-dimethyl-(37830-90-3)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
hs_code: 29329990
risk_code: 36/37/38-37-36
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses4,5-Dimethyl-1,3-dioxol-2-one is a dioxolanone derivative used in the preparation of synthetic chemotherapeutic antibiotics such as Prulifloxacin (P838885).