Tetronic acid

HCID 521261CAS 4971-56-6

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1COC(=O)C1
InChIKey: JCGNDDUYTRNOFT-UHFFFAOYSA-N
Molecular formula: C4H4O3
Average molar mass: 100.07 g/mol
Monoisotopic mass: 100.01604399

Overview

structure; in fifth source

Names & identifiers

Preferred name: Tetronic acid
IUPAC: oxolane-2,4-dione
English name: TETRONIC ACID
Molecular formula: C4H4O3
Molecular weight: 100.07

Names & synonyms

Tetronic acid4971-56-62,4(3H,5H)-FurandioneTetrahydrofuran-2,4-dioneN2B9NB89C0RefChem:188945CHEBI:33755225-617-4Furan-2,4(3H,5H)-Dioneoxolane-2,4-dioneMFCD00010086EINECS 225-617-4

Show more names

2-hydroxy-2H-furan-5-onetectronic acidTetronicacidminFuran-2,4-dioneTetronicacid,96%TETRONIC ACID 98%

Tetrahydrofuran-3,5-dioneButanoic acid, 4-hydroxy-3-oxo-, .gamma.-lactoneUNII-N2B9NB89C0SCHEMBL120199DTXSID30902467CS-W016655T1137Acetoacetic acid, 4-hydroxy-, .gamma.-lactone

Database identifiers

CAS: 4971-56-6
PubChem CID: 521261
DTXSID: DTXSID30902467
ChEMBL: CHEMBL4087698
UNII: N2B9NB89C0
EC Number: 225-617-4
Nikkaji: J8.836F

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 116

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Melting point: 139 · 139-140°C (dec.)
Boiling point: 324.3 · 324.3±35.0 °C(Predicted)
Density: 1.375 · 1.375±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: DMSO (Sparingly), Methanol (Slightly)
form: Solid
pka: 10.67 · 10.67±0.20(Predicted)
color: White to Off-White
InChI: InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2
InChIKey: JCGNDDUYTRNOFT-UHFFFAOYSA-N
SMILES: O1CC(=O)CC1=O
CAS DataBase Reference: 4971 · 4971-56-6(CAS DataBase Reference)
FDA UNII: 2 B9NB89C0 · N2B9NB89C0
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-36
HS Code: 2932190090 · 2932190090

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 2,4(3H,5H)-Furandione

2,4(3H,5H)-Furandione: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2932190090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-36
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313