4-Tert-butylcyclohexane-1-carboxylic acid (HCID 136759)

Namen und Bezeichner

Bevorzugter Name: 4-Tert-butylcyclohexane-1-carboxylic acid
IUPAC: 4-tert-butylcyclohexane-1-carboxylic acid
Englischer Name: 4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID
Summenformel: C11H20O2
Molmasse: 184.28

Namen und Synonyme

4-tert-Butylcyclohexane-1-carboxylic acidcis-4-tert-Butylcyclohexanecarboxylic acidRefChem:526870611-163-8678-174-8943-29-35451-55-8trans-4-tert-Butylcyclohexanecarboxylic acid4-tert-Butylcyclohexanecarboxylic acid943-28-2trans-4-(tert-Butyl)cyclohexanecarboxylic acid4-(tert-butyl)cyclohexanecarboxylic acid

Weitere Namen anzeigen

4-tert-butyl-1-cyclohexanecarboxylic acid4-tert-Butylcyclohexanecarboxylic acid 99%4-(1,1-DIMETHYLETHYL)CYCLOHEXANECARBOXYLIC ACID4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID (CIS+TRANS)Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-4-tert-Butylcyclohexanecarboxylic acid, predomintly trans4-tert-butylcyclohexanecarboxylic acid, predominantly trans4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID (CIS- AND TRANS- MIXTURE)

trans-4-tert-Butylcyclohexanoic acidCis-4-(tert-butyl)cyclohexanecarboxylic acidMFCD00042622MFCD00466237MFCD08276286Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, cis-Cyclohexanecarboxylicacid, 4-(1,1-dimethylethyl)-, cis-Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, trans-

Datenbank-Bezeichner

CAS: 5451-55-8、943-28-2、943-29-3
PubChem CID: 136759
DTXSID: DTXSID70241408
ChEBI: CHEBI:87689
EC Number: 611-163-8、678-174-8、678-217-0
Nikkaji: J139.824E、J139.825C、J236.185J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 183

Physikochemische Eigenschaften

Schmelzpunkt: 148 °C · 148 °C (lit.)
Siedepunkt: 282.9 · 282.9±8.0 °C(Predicted)
Dichte: 0.996 · 0.996±0.06 g/cm3(Predicted)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 4.92 · 4.92±0.10(Predicted)
Farbe: White to Almost white
BRN: 2043187 · 2043187
InChI: InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKey: QVQKEGYITJBHRQ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(C(C)(C)C)CC1
CAS Datenbank: 5451 · 5451-55-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): 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 5 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.

Gefahrenhinweise

Regulatory InformationStatus: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301

Hazard Classes and Categories · 3 Einträge

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Regulatorische Informationen

Regulatory InformationStatus: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301

Sicherheitsdaten

wgk: 3
hs_code: 2916200090
risk_code: 36/37/38
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden4-tert-Butylcyclohexanecarboxylic acid may be used in the preparation of N-((S)-3-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)-1-henylpropyl)-4-tert-butylcyclohexanecarboxamide.