2-Cyclopentene-1,4-dione

HCID 70258

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 930-60-9
Standard SMILES: O=C1C=CC(=O)C1
InChIKey: MCFZBCCYOPSZLG-UHFFFAOYSA-N
Molecular formula: C5H4O2
Average molar mass: 96.08 g/mol
Monoisotopic mass: 96.02112937

Overview

induces electrical excitability in crustacean muscle

Names & identifiers

Preferred name: 2-Cyclopentene-1,4-dione
IUPAC: cyclopent-4-ene-1,3-dione
English name: 4-Cyclopentene-1,3-dione
Molecular formula: C5H4O2
Molecular weight: 96.08

Names & synonyms

4-Cyclopentene-1,3-dione930-60-92-Cyclopentene-1,4-dioneP054EQ880INSC-155336DTXSID80239235RefChem:98679DTXCID00161726213-219-3Cyclopent-4-ene-1,3-dioneMFCD000014042-Cyclopenten-1,4-dione

Show more names

cyclopent-2-ene-1,4-dione4-Cyclopentene-1,3-dione 95%4-cyclopentene-1,3-dione (2-1,4)

4-cyclopenten-1,3-dioneCyclopent-2-en-1,4-dione4-Cyclopentene-1,3-dione #BDBM7811CS-0204257Q27285950Z1083219844UNII-P054EQ880I

Database identifiers

CAS: 930-60-9
PubChem CID: 70258
DTXSID: DTXSID80239235
ChEMBL: CHEMBL224231
UNII: P054EQ880I
EC Number: 213-219-3
Nikkaji: J80.020A

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 128

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: 34 · 34-36 °C (lit.)
Boiling point: 60 °C/1 · 60 °C/1 mmHg (lit.)
Density: 1.28 · 1.2800
refractive index: 1.4945 · 1.4945 (estimate)
Flash point: 183 °F · 183 °F
storage temp.: 2 · 2-8°C
pka: 7.82 · 7.82±0.20(Predicted)
form: solid
BRN: 2038507 · 2038507
InChI: 1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2
InChIKey: MCFZBCCYOPSZLG-UHFFFAOYSA-N
SMILES: O=C1CC(=O)C=C1
FDA UNII: 54 EQ880I · P054EQ880I
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 37 · 37-43-22
Safety Statements: 23 · 23-36/37
RIDADR: 1759 · 1759
WGK Germany: 3 · 3
F: 8 · 8
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2914290090 · 2914290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

F: 8
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: 1759
hs_code: 2914290090
risk_code: 37-43-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 23-36/37
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302-H317
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
Precautionary statements: P280-P301+P312+P330-P302+P352

Chemistry & industry

Applications · 1 item

Uses4-Cyclopentene-1,3-dione was used in the synthesis of 2-methoxymethylene-4-cyclopentene-1,3-dione and chrysotrione B (2-acylcyclopentene-1,3-dione derivative). It was used to investigate the influence of sulfiydryl group-specific reagents on activity of bovine heart phospholipid exchange protein.