4-Methylcyclohexancarbonsure

4-Methylcyclohexanecarboxylic acid

HCID 20330CAS 13064-83-0

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Grundinformationen

Standard-SMILES: CC1CCC(C(=O)O)CC1
InChIKey: QTDXSEZXAPHVBI-UHFFFAOYSA-N
Summenformel: C8H14O2
Durchschnittliche Molmasse: 142,2 g/mol
Monoisotopische Masse: 142,09937969

Namen und Bezeichner

Bevorzugter Name: 4-Methylcyclohexanecarboxylic acid
IUPAC: 4-methylcyclohexane-1-carboxylic acid
Lokaler Name: 4-Methylcyclohexancarbonsure
Englischer Name: 4-Methylcyclohexanecarboxylic acid
Summenformel: C8H14O2
Molmasse: 142.2

Namen und Synonyme

4-METHYLCYCLOHEXANECARBOXYLIC ACID4331-54-8UNII-PDA15MV7IODTXSID80195822EINECS 224-369-4PDA15MV7IOCyclohexanecarboxylic acid, 4-methyl-RefChem:99862DTXCID20118313224-369-4QTDXSEZXAPHVBI-UHFFFAOYSA-N13064-83-0

Weitere Namen anzeigen

4-METHYL-CYCLOHEXANECARBOXYLIC ACIDCyclohexanecarboxylic acid,4-methyl-4-Methylcyclohexanecarboxylic Acid 4-Methyl-1-cyclohexanecarboxylic acid 99%4-Methyl-1-cyclohexanecarboxylic acid 95+%4-METHYL-1-CYCLOHEXANECARBOXYLICACID(CIS+TRANS)4-MethylcyclohexanecarboxylicAcid(cis-andtrans-mixture)>4-Methylcyclohexanecarboxylic acid,mixture of cis and trans

trans-4-Methylcyclohexanecarboxylic acidcis-4-Methylcyclohexanecarboxylic acid934-67-84-methylcyclohexane-1-carboxylic acid4-Methyl-1-cyclohexanecarboxylic acidCYCLOHEXANECARBOXYLIC ACID, 4-METHYL-, TRANS-trans-4-Methyl-1-cyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-methyl-, cis-

Datenbank-Bezeichner

CAS: 13064-83-0、4331-54-8、934-67-8
PubChem CID: 20330
DTXSID: DTXSID80195822
UNII: 70F0I2AMTV、M7DSK28350
EC Number: 213-289-5、224-369-4、235-959-6
Nikkaji: J135.792A、J135.793J、J76.409D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 123

Physikochemische Eigenschaften

Schmelzpunkt: 110 °C · 110 °C
Siedepunkt: 134 · 134-136 °C/15 mmHg (lit.)
Dichte: 1.005 g/mL · 1.005 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.4598(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, DMSO, Methanol
pka: 4.92 · 4.92±0.10(Predicted)
Aggregatzustand: Oil
Farbe: Clear Colorless
InChI: InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey: QTDXSEZXAPHVBI-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(C)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Acute Tox. 4 (97.6%)

Sicherheitsdaten

wgk: 2
hs_code: 29162090
risk_code: 22-36
hazard_code: Xn
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Methyl-1-cyclohexanecarboxylic acid was used to investigate the palladium core-porous silica shell-nanoparticles catalyzed hydrogenation of 4-carboxybenzaldehyde (4-CBA) to p-toluic acid. It was also used in the synthesis of substituted cyclohexyl carbonyl chlorides.