4-Pentylcyclohexanecarboxylic Acid

HCID 98882CAS 38289-29-1

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Grundinformationen

Standard-SMILES: CCCCCC1CCC(C(=O)O)CC1
InChIKey: RVLAXPQGTRTHEV-UHFFFAOYSA-N
Summenformel: C12H22O2
Durchschnittliche Molmasse: 198,3 g/mol
Monoisotopische Masse: 198,16197994

Namen und Bezeichner

Bevorzugter Name: 4-Pentylcyclohexanecarboxylic Acid
IUPAC: 4-pentylcyclohexane-1-carboxylic acid
Englischer Name: trans-4-Pentylcyclohexanecarboxylic acid
Summenformel: C12H22O2
Molmasse: 198.3

Namen und Synonyme

4-Pentylcyclohexanecarboxylic acid38792-89-1RefChem:526262690-175-5trans-4-Pentylcyclohexanecarboxylic acid38289-29-14-pentylcyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 4-pentyl-trans-4-n-Pentylcyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-pentyl-, trans-(1s,4r)-4-pentylcyclohexane-1-carboxylic acidMFCD00466238

Weitere Namen anzeigen

5HA5DAZLI-1153trans-4-Pentylcyclohtrans-4-Pentylhexahydrobenzoic acid4β-Amylcyclohexane-1α-carboxylic acidrans-4-Pentylcyclohexanecarboxylicacitrans-4-amylcyclohexanecarboxylic acid

4-n-Pentylcyclohexane carboxylic acidMFCD00009964ZLI 1153S86CWG6K6QSCHEMBL503717MLS0000846644-amylcyclohexanecarboxylic acid4-Pentylcyclohexylcarboxylic acid

Datenbank-Bezeichner

CAS: 38289-29-1、38792-89-1
PubChem CID: 98882
DTXSID: DTXSID10192061
ChEMBL: CHEMBL1375979
UNII: S86CWG6K6Q
EC Number: 626-251-1、690-175-5
Nikkaji: J52.439E、J52.440I、J75.386F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 14
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 51 · 51-53 °C (lit.)
Siedepunkt: 295.63 °C · 295.63°C (rough estimate)
Dichte: 0.959 · 0.9590 (rough estimate)
Brechungsindex: 1.472 · 1.4720 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: almost transparency in Methanol
Aggregatzustand: powder to crystal
pka: 4.94 · 4.94±0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11-
InChIKey: RVLAXPQGTRTHEV-XYPYZODXSA-N
SMILES: CCCCC[C@@H]1CC[C@H](CC1)C(O)=O
CAS Datenbank: 38289 · 38289-29-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning