2-Ethylcyclopentane-1,3-dione (HCID 69978)

Names & identifiers

Preferred name: 2-Ethylcyclopentane-1,3-dione
IUPAC: 2-ethylcyclopentane-1,3-dione
English name: 2-Ethyl-1,3-cyclopentanedione
Molecular formula: C7H10O2
Molecular weight: 126.15

Names & synonyms

2-Ethyl-1,3-cyclopentanedione823-36-92-Ethylcyclopentane-1,3-dioneEINECS 212-512-391A82TE3OSDTXSID60231671EC 212-512-3RefChem:471923DTXCID90154162212-512-31,3-Cyclopentanedione, 2-ethyl-MFCD00044191

Show more names

2-Ethyl-1ETHYLCYCLE-D3-cyclopentanedioneDBCO-PEG-Deferoxamine1,3-Cyclopentanedione,2-e2-ETHYLCYCLOPENTAN-1,3-DIONE2-Ehtyl-1,3-Cyclopentanedione

2-Ethyl-1,3-cyclopentanedione;UNII-91A82TE3OSorb3023557SCHEMBL45019032-ethyl-cyclopentan-1,3-dione2-ethyl-cyclopentane-1,3-dioneTN9456AKOS006229571

Database identifiers

CAS: 823-36-9
PubChem CID: 69978
DTXSID: DTXSID60231671
UNII: 91A82TE3OS
EC Number: 212-512-3
Nikkaji: J145.028J

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 172 · 172-175 °C
Boiling point: 194.28 °C · 194.28°C (rough estimate)
Density: 1.0579 · 1.0579 (rough estimate)
refractive index: 1.466 · 1.4660 (estimate)
storage temp.: Store at room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 10.87 · 10.87±0.20(Predicted)
color: White to Light yellow
PH: 2.94 at · 2.94 at 24.3℃ and 10g/L
BRN: 1860068 · 1860068
InChI: InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3
InChIKey: YDFBIBUYOUFJMR-UHFFFAOYSA-N
SMILES: C1(=O)CCC(=O)C1CC
LogP: 0.3 at · 0.3 at 30℃ and pH7.69
CAS DataBase Reference: 823 · 823-36-9(CAS DataBase Reference)
FDA UNII: 91 A82TE3OS · 91A82TE3OS
NIST Chemistry Reference: 1 · 1,3-Cyclopentanedione, 2-ethyl-(823-36-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 24 · 24/25
HS Code: 2914290090 · 2914290090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H320 (50%): Causes eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H402 (100%): Harmful to aquatic life [Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P271, P273, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 13-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16598

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；Eye Irrit. 2B (50%)；STOT SE 3 (50%)；Aquatic Acute 3 (100%)

Regulatory information

Regulatory InformationStatus: Active Update: 13-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16598

Safety data

hs_code: 2914290090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H302-H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Ethyl-1,3-cyclopentanedione is an intermediate for the family planning drugs 18-methylnorethindrone and trienolone, and also a precursor of the D ring in the total synthesis of steroid compounds.