4-Cyclohexylbuttersure

Cyclohexanebutanoic acid

HCID 75200CAS 4441-63-8

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Grundinformationen

Standard-SMILES: O=C(O)CCCC1CCCCC1
InChIKey: UVZMNGNFERVGRC-UHFFFAOYSA-N
Summenformel: C10H18O2
Durchschnittliche Molmasse: 170,25 g/mol
Monoisotopische Masse: 170,13067982

Überblick

RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: Cyclohexanebutanoic acid
IUPAC: 4-cyclohexylbutanoic acid
Lokaler Name: 4-Cyclohexylbuttersure
Englischer Name: 4-Cyclohexylbutyric acid
Summenformel: C10H18O2
Molmasse: 170.25

Namen und Synonyme

4-Cyclohexylbutanoic acid4441-63-8Cyclohexanebutyric acidCyclohexanebutanoic acid32WI1J2ZOSNSC-2158NSC-406925DTXSID2063472RefChem:129551DTXCID1040326224-665-34-Cyclohexylbutyric acid

Weitere Namen anzeigen

NSC2158Cyclohexanebutyricacid,98+%Cyclohexanebutyric acid,99%Cyclohexanebutyric acid 99%

4-Cyclohexanebutyric acidMFCD00001529CyclohexanebutyricacidNSC 2158EINECS 224-665-3cyclohexanebutanoicacidNSC 406925Cyclohexane-butyric acid

Datenbank-Bezeichner

CAS: 4441-63-8
PubChem CID: 75200
DTXSID: DTXSID2063472
UNII: 32WI1J2ZOS
EC Number: 224-665-3
Nikkaji: J80.836I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 137

Physikochemische Eigenschaften

Schmelzpunkt: 30 · 30-32 °C(lit.)
Siedepunkt: 259.9 °C · 259.9°C (rough estimate)
Dichte: 0.9581 · 0.9581 (rough estimate)
Brechungsindex: 1.4524 · 1.4524 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
pka: 4.84 · 4.84±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White or Colorless to Light yellow
BRN: 2041731 · 2041731
InChI: 1S/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12)
InChIKey: UVZMNGNFERVGRC-UHFFFAOYSA-N
SMILES: OC(=O)CCCC1CCCCC1
CAS Datenbank: 4441 · 4441-63-8(CAS DataBase Reference)
EPA chemische Informationen: Cyclohexanebutanoic acid (4441-63-8)

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

Gefahrenhinweise

Regulatory InformationCyclohexanebutanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29162090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationCyclohexanebutanoic acid: ACTIVE

Anwendungen

VerwendenCyclohexanebutyric acid was used in the growth of Arthrobacter sp. strain CA1. It was also used in the production of polyhydroxyalkanoates (PHAs).