3-Ethoxycyclohex-2-en-1-on

3-Ethoxycyclohex-2-ene-1-one

HCID 79216CAS 5323-87-5

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Grundinformationen

Standard-SMILES: CCOC1=CC(=O)CCC1
InChIKey: JWCFJPLIRVYENQ-UHFFFAOYSA-N
Summenformel: C8H12O2
Durchschnittliche Molmasse: 140,18 g/mol
Monoisotopische Masse: 140,08372962

Namen und Bezeichner

Bevorzugter Name: 3-Ethoxycyclohex-2-ene-1-one
IUPAC: 3-ethoxycyclohex-2-en-1-one
Lokaler Name: 3-Ethoxycyclohex-2-en-1-on
Englischer Name: 3-ETHOXY-2-CYCLOHEXEN-1-ONE
Summenformel: C8H12O2
Molmasse: 140.18

Namen und Synonyme

3-Ethoxy-2-cyclohexen-1-one5323-87-52-Cyclohexen-1-one, 3-ethoxy-3-Ethoxycyclohex-2-ene-1-oneAI3-17967EINECS 226-190-7DTXSID30201326NSC 2826RefChem:501211DTXCID30123817226-190-73-Ethoxycyclohex-2-enone

Weitere Namen anzeigen

Enol ether base1-Ethoxycyclohexene-3-one3-Ethoxy-1-oxocyclohex-2-ene2-Cyclohexen-1-one,3-ethoxy-

3-ethoxycyclohex-2-en-1-one3-Ethoxy-2-cyclohexenoneMFCD000015803-Ethoxy-2-cyclohexene-1-one3-Ethoxy-cyclohex-2-enoneNSC-2826NSC28263-ethoxy-2-cyclohexen-one

Datenbank-Bezeichner

CAS: 5323-87-5
PubChem CID: 79216
DTXSID: DTXSID30201326
UNII: DV46J47XJS
EC Number: 226-190-7
Nikkaji: J208.495C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 159

Physikochemische Eigenschaften

Siedepunkt: 76 · 76-78 °C/1 mmHg (lit.)
Dichte: 0.963 g/mL · 0.963 g/mL at 25 °C (lit.)
Brechungsindex: 1.503 · 1.503-1.505
Flammpunkt: 107 °C · 107 °C
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystalline Powder
Farbe: Off-white to peach
Wasserlöslichkeit: Slightly soluble in water.
BRN: 2042049 · 2042049
InChI: InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3
InChIKey: JWCFJPLIRVYENQ-UHFFFAOYSA-N
SMILES: C1(=O)CCCC(OCC)=C1
LogP: 0.489 · 0.489 (est)
CAS Datenbank: 5323 · 5323-87-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 29145000
safety_code: 24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Ethoxy-2-cyclohexen-1-one is a useful intermediate for the preparation of 3-alkyl- or aryl-2-cyclohexen-1-ones, by addition of organometallic reagents and subsequent hydrolysis. It helps in kinetic enolate formation (LDA) and alkylation occurs at the 6-position, the Stork-Danheiser kinetic alkylation procedure, which has found extensive use in alicyclic synthesis.