2-Methylcyclohexancarbonsure

2-Methylcyclohexanecarboxylic acid

HCID 85811CAS 15177-62-5

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Grundinformationen

Standard-SMILES: CC1CCCCC1C(=O)O
InChIKey: VSKXJRZPVDLHFY-UHFFFAOYSA-N
Summenformel: C8H14O2
Durchschnittliche Molmasse: 142,2 g/mol
Monoisotopische Masse: 142,09937969

Namen und Bezeichner

Bevorzugter Name: 2-Methylcyclohexanecarboxylic acid
IUPAC: 2-methylcyclohexane-1-carboxylic acid
Lokaler Name: 2-Methylcyclohexancarbonsure
Englischer Name: 2-Methyl-1-cyclohexanecarboxylic acid
Summenformel: C8H14O2
Molmasse: 142.2

Namen und Synonyme

56586-13-12-Methylcyclohexanecarboxylic acidCyclohexanecarboxylic acid, 2-methyl-2-Methyl-2-cyclohexanoic acidEINECS 260-272-3AI3-21681RefChem:476018260-272-32-Methyl-1-cyclohexanecarboxylic acid2-methylcyclohexane-1-carboxylic acidMFCD000749072-Methylcyclohexanecarboxylic Acid;

Weitere Namen anzeigen

6-Methyl-1-cyclohexanecarboxylic acid2-Methyl-1-cyclohexanecarboxylic acid,mixture of cis and trans2-Methyl-1-cyclohexanecarboxylic acid, mixture of cis and trans 99%

EINECS 239-227-7trans-2-Methylcyclohexanecarboxylic acidAI3-33905SCHEMBL301766SCHEMBL5397325SCHEMBL87900932-MethylcyclohexanecarboxylicacidSCHEMBL15415817

Datenbank-Bezeichner

CAS: 15177-62-5、56586-13-1
PubChem CID: 85811
DTXSID: DTXSID10901211
EC Number: 260-272-3
Nikkaji: J267.054B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 131

Physikochemische Eigenschaften

Schmelzpunkt: 79 · 79-80 °C
Siedepunkt: 241 · 241-242 °C/746 mmHg (lit.)
Dichte: 1.009 g/mL · 1.009 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.4633(lit.)
Flammpunkt: 180 °F · 180 °F
storage temp.: Store at room temperature
pka: 5.43 · 5.43±0.28(Predicted)
Aggregatzustand: liquid
InChI: 1S/C8H14O2/c1-6-4-2-3-5-7(6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey: VSKXJRZPVDLHFY-UHFFFAOYSA-N
SMILES: CC1CCCCC1C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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.