1,3-Cyclopentanedione

HCID 77466CAS 3859-41-4
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C1CCC(=O)C1
InChIKey
LOGSONSNCYTHPS-UHFFFAOYSA-N
Molecular formula
C5H6O2
Average molar mass
98.1 g/mol
Monoisotopic mass
98.03677943

Overview

Cyclopentane-1,3-dione is a member of cyclopentanones and a beta-diketone.

Names & identifiers

Preferred name
1,3-Cyclopentanedione
IUPAC
cyclopentane-1,3-dione
English name
1,3-Cyclopentanedione
Molecular formula
C5H6O2
Molecular weight
98.1

Names & synonyms

1,3-CyclopentanedioneCyclopentane-1,3-dione3859-41-4UNII-98107S5K06EINECS 223-372-8NSC-364015CHEBI:4145698107S5K06LOGSONSNCYTHPS-UHFFFAOYSA-DTXSID90191911NSC 364015Cyclopentane1,3dione
Show more names
CyclopentanedioneopentanedionePentan-1,3-dione1,3-Cyclopentadion1,3-CyclopentandionCyclopentan-1,3-dion1,3-Dioxocyclopentane
RefChem:72556DTXCID30114402InChI=1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2LOGSONSNCYTHPS-UHFFFAOYSA-N1,3-CyclopentadioneMFCD000014051.3-CYCLOPENTANEDIONEcyclopentane-1,3-quinone

Database identifiers

CAS
3859-41-4
PubChem CID
77466
DTXSID
DTXSID90191911
ChEMBL
CHEMBL224233
ChEBI
CHEBI:41456
UNII
98107S5K06
EC Number
223-372-8
Nikkaji
J1.826K

Properties

Computed structural properties

XLogP
-0.4
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
7

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aliphatic Ketones, Other
Physical DescriptionBeige to light purple powder; [Acros Organics MSDS]

Physicochemical properties

Melting point
149 · 149-151 °C (lit.)
Boiling point
143.59 °C · 143.59°C (rough estimate)
Density
1.1008 · 1.1008 (rough estimate)
refractive index
1.44 · 1.4400 (estimate)
storage temp.
2 · 2-8°C
solubility
DMSO, Ethyl Acetate

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 4 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: 1,3-Cyclopentanedione

1,3-Cyclopentanedione: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See 3-Methylcyclohexanone and Cyclohexanone.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29142900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses1,3-Cyclopentanedione was used in the synthesis of chemical probes for selective labeling of sulfenic acid proteins. It was also used to synthesize enaminones with possible anticonvulsant activity.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Additional notes

DefinitionChEBI: Cyclopentane-1,3-dione is a beta-diketone and a member of cyclopentanones.

Related reactions

99 records
New reaction record

Linked notes

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