CAS 114458-03-6 2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid (HCID 357864)

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Basic information

CAS: 114458-03-6
Standard SMILES: CC1(C)OC(=O)C(CC(=O)O)O1
InChIKey: IDQOCLIWDMZKBZ-UHFFFAOYSA-N
Molecular formula: C7H10O5
Average molar mass: 174.15 g/mol
Monoisotopic mass: 174.05282342

Names & identifiers

Preferred name: 2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
IUPAC: 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
English name: 1,3-Dioxolane-4-acetic acid,2,2-dimethyl-5-oxo-
Molecular formula: C7H10O5
Molecular weight: 174.15

Names & synonyms

114458-03-62,2-dimethyl-5-oxo-1,3-Dioxolane-4-acetic acid2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid1,3-Dioxolane-4-acetic acid, 2,2-dimethyl-5-oxo-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acidNSC6173981,3-Dioxolane-4-aceticacid, 2,2-dimethyl-5-oxo-SCHEMBL200462DTXSID50326823IDQOCLIWDMZKBZ-UHFFFAOYSA-NMFCD11113221AKOS006229085

Show more names

1,3-Dioxolane-4-acetic acid,2,2-dimethyl-5-oxo-

AB92663NSC-617398SB45279SB46812DB-060610CS-0416186F802672,2-dimethyl-5-oxo-1,3-Dioxolane-4-aceticacid

Database identifiers

CAS: 114458-03-6
PubChem CID: 357864
DTXSID: DTXSID50326823
Nikkaji: J2.845.730H

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 220

Physicochemical properties

Boiling point: 341.4 · 341.4±17.0 °C(Predicted)
Density: 1.262 · 1.262±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
pka: 3.96 · 3.96±0.10(Predicted)
Appearance: white powder
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Chemistry & industry

Applications

Uses2,2-Dimethyl-5-oxo-1,3-dioxolane-4-acetic Acid is a reagent used to synthesize degradation products of Phenylephrine (P320635 Hydrochloride salt) in over-the-counter products.