Ethyl-4-hydroxycyclohexancarboxylat

Ethyl 4-hydroxycyclohexanecarboxylate

HCID 86973

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Grundinformationen

CAS: 17159-80-7
Standard-SMILES: CCOC(=O)C1CCC(O)CC1
InChIKey: BZKQJSLASWRDNE-UHFFFAOYSA-N
Summenformel: C9H16O3
Durchschnittliche Molmasse: 172,22 g/mol
Monoisotopische Masse: 172,10994437

Überblick

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Namen und Bezeichner

Bevorzugter Name: Ethyl 4-hydroxycyclohexanecarboxylate
IUPAC: ethyl 4-hydroxycyclohexane-1-carboxylate
Lokaler Name: Ethyl-4-hydroxycyclohexancarboxylat
Englischer Name: ETHYL 4-HYDROXYCYCLOHEXANECARBOXYLATE
Summenformel: C9H16O3
Molmasse: 172.22

Namen und Synonyme

Ethyl 4-hydroxycyclohexanecarboxylate17159-80-7ethyl 4-hydroxycyclohexane-1-carboxylateCyclohexanecarboxylic acid, 4-hydroxy-, ethyl ester4-Hydroxycyclohexanecarboxylic acid ethyl esterEINECS 241-215-1DTXSID90169135AI3-28355D266CGU6M5RefChem:138771DTXCID7091626241-215-1

Weitere Namen anzeigen

4-HydroxycyclohexanecarboxylateEthyl 4-hydroxycyclohexanecarbonateEthyl 4-hydroxycyclohexylcarboxylateEthyl4-hydroxycyclohexanecarboxylate,98%Ethyl 4-hydroxycyclohexanecarboxylate 97%Ethyl 4-hydroxycyclohexanecarboxylate≥ 99% (assay)

3618-04-075877-66-6cis-Ethyl 4-hydroxycyclohexanecarboxylatetrans-ethyl 4-hydroxycyclohexanecarboxylateEthyl trans-4-HydroxycyclohexanecarboxylateEthyl cis-4-hydroxycyclohexanecarboxylatetrans-4-Hydroxycyclohexanecarboxylic Acid Ethyl EsterMFCD00192156

Datenbank-Bezeichner

CAS: 17159-80-7、3618-04-0、75877-66-6
PubChem CID: 86973
DTXSID: DTXSID90169135
UNII: DYE45Z9SRP、R7LV2TYU78
EC Number: 187-677-7、241-215-1
Nikkaji: J3.152.123H、J3.311.411G、J318.163D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 148

Experimentelle und physikochemische Eigenschaften

Chemical ClassesIndustrial compound

Physikochemische Eigenschaften

Siedepunkt: 127 · 127-134 °C0.1 mm Hg(lit.)
Dichte: 1.068 g/mL · 1.068 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.466(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: liquid
pka: 14.98 · 14.98±0.40(Predicted)
Wichte: 1.068 · 1.068
Wasserlöslichkeit: Not miscible or difficult to mix in water.
InChI: InChI=1S/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3
InChIKey: BZKQJSLASWRDNE-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)CCC(O)CC1
CAS Datenbank: 17159 · 17159-80-7

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.