Dicyclohexylacetic acid

HCID 3661562

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Grundinformationen

CAS: 52034-92-1
Standard-SMILES: O=C(O)C(C1CCCCC1)C1CCCCC1
InChIKey: PGGMEZOUAPIYOY-UHFFFAOYSA-N
Summenformel: C14H24O2
Durchschnittliche Molmasse: 224,34 g/mol
Monoisotopische Masse: 224,17763

Namen und Bezeichner

Bevorzugter Name: Dicyclohexylacetic acid
IUPAC: 2,2-dicyclohexylacetic acid
Englischer Name: Dicyclohexylacetic acid
Summenformel: C14H24O2
Molmasse: 224.34

Namen und Synonyme

Dicyclohexylacetic acid52034-92-1DTXSID90394783RefChem:337510DTXCID80345643625-968-72,2-dicyclohexylacetic AcidMFCD00075017C14H24O24831AEHexahydro-diphenylessigdicyclohexyl acetic acid

Weitere Namen anzeigen

Cyclohexaneacetic acid, α-cyclohexyl-

dicyclohexyl-acetic acidDicyclohexylacetic acid 99%SCHEMBL66996Dicyclohexylacetic acid, 99%Dicyclohexylacetic acid, 98+%SCHEMBL2837484a-Cyclohexylcyclohexaneacetic acidPGGMEZOUAPIYOY-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 52034-92-1
PubChem CID: 3661562
DTXSID: DTXSID90394783
EC Number: 625-968-7
Nikkaji: J2.085.287I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 207

Physikochemische Eigenschaften

Schmelzpunkt: 139 · 139-141 °C (lit.)
Siedepunkt: 353.2 · 353.2±10.0 °C(Predicted)
Dichte: 1.04 · 1.040±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 4.81 · 4.81±0.10(Predicted)
Aggregatzustand: solid
Wasserlöslichkeit: Sparingly soluble in water.(0.26 g/L) (25°C),
InChI: 1S/C14H24O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,15,16)
InChIKey: PGGMEZOUAPIYOY-UHFFFAOYSA-N
SMILES: OC(=O)C(C1CCCCC1)C2CCCCC2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 44 reports by companies from 4 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29162090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenDicyclohexylacetic acid was used in the synthesis of 2,2-dicyclohexyl-1-(4′-methyl)-phenylethanone. It was also used in the synthesis of catena-poly [[trimethyltin (IV)]--2, 2-dicyclohexylacetato-2O: O′].