3-Cyclohexylpropionsure

Cyclohexanepropanoic acid

HCID 69702CAS 701-97-3

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Grundinformationen

Standard-SMILES: O=C(O)CCC1CCCCC1
InChIKey: HJZLEGIHUQOJBA-UHFFFAOYSA-N
Summenformel: C9H16O2
Durchschnittliche Molmasse: 156,22 g/mol
Monoisotopische Masse: 156,11502975

Namen und Bezeichner

Bevorzugter Name: Cyclohexanepropanoic acid
IUPAC: 3-cyclohexylpropanoic acid
Lokaler Name: 3-Cyclohexylpropionsure
Englischer Name: Cyclohexanepropionic acid
Summenformel: C9H16O2
Molmasse: 156.22

Namen und Synonyme

3-Cyclohexylpropanoic acidCyclohexanepropionic acid3-Cyclohexylpropionic acidCyclohexanepropanoic acidCyclohexylpropionic acid3-cyclohexanepropanoic acidUNII-U36W9HNV6DU36W9HNV6DNSC 404945NSC-404945EINECS 211-861-9AI3-14244

Weitere Namen anzeigen

3-CycLohexanepropionic acidCinacalcet Impurity 79CyclohexanepropionicacicyclohexanepropanoicacidCYCLOHEXYL PROPIONIC ACID

.beta.-Cyclohexylpropionic acidDTXSID6061028EC 211-861-9beta-Cyclohexylpropionic acidRefChem:129594Cyclohexanepropionic acid (8CI)DTXCID2046622HJZLEGIHUQOJBA-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 701-97-3
PubChem CID: 69702
DTXSID: DTXSID6061028
ChEMBL: CHEMBL1231997
UNII: U36W9HNV6D
EC Number: 211-861-9
Nikkaji: J70.183A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 126

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesOptical coefficient

Physikochemische Eigenschaften

Schmelzpunkt: 14 · 14-17 °C (lit.)
Siedepunkt: 275.8 °C · 275.8 °C (lit.)
Dichte: 0.912 g/mL · 0.912 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.464(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Liquid
pka: 1 · pK1:4.91 (25°C)
Farbe: Clear colorless to slightly yellow
Wasserlöslichkeit: insoluble
BRN: 2042799 · 2042799
InChI: 1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)
InChIKey: HJZLEGIHUQOJBA-UHFFFAOYSA-N
SMILES: OC(=O)CCC1CCCCC1
LogP: 2.669 · 2.669 (est)
CAS Datenbank: 701 · 701-97-3(CAS DataBase Reference)
NIST chemische Informationen: Cyclohexanepropanoic acid(701-97-3)
EPA chemische Informationen: Cyclohexanepropionic acid (701-97-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (70.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 137 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Cyclohexanepropanoic acid

Status: Active Update: 30-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/12694

3-Cyclohexylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (70.1%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29162000
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationCyclohexanepropanoic acid: ACTIVE

Anwendungen · 1 Eintrag

Verwenden3-Cyclohexanepropionic acid can be used: As a starting material in the synthesis of 2-[(1,2,4-triazol-3-yl)thio]acetamide derivatives for in vitro paraoxonase-1 (PON1) studies.To synthesize chemical intermediates such as cyclohexanepropanenitrile , cyclohexanepropanamide , cyclohexanepropanol , and 1-oxaspiro[4.5]decan-2-one .