1-Methylcyclohexan-1-carbonsure

1-Methylcyclohexanecarboxylic acid

HCID 70744CAS 1123-25-7

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Grundinformationen

Standard-SMILES: CC1(C(=O)O)CCCCC1
InChIKey: REHQLKUNRPCYEW-UHFFFAOYSA-N
Summenformel: C8H14O2
Durchschnittliche Molmasse: 142,2 g/mol
Monoisotopische Masse: 142,09937969

Überblick

inducer of neuroblastoma morphological differentiation; RN given refers to parent cpd

Namen und Bezeichner

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

Namen und Synonyme

1-Methylcyclohexanecarboxylic acid1123-25-7Cyclohexanecarboxylic acid, 1-methyl-DTXSID10149979methyl-CCARefChem:76376DTXCID1072470214-371-31-Methylcyclohexane-1-carboxylic acid1-Methyl-1-cyclohexanecarboxylic acid1-Methylcyclohexylcarboxylic acidMFCD00001463

Weitere Namen anzeigen

1-methyl-cyclohexanecarboxylicaciSKL089METHYL-CYCLO-HEXANOICACID1-methyl-1-cyclohexanoicacid1-Carboxy-1-methylcyclohexane1-methylcyclohexylcarboxylicacid

EINECS 214-371-3SCHEMBL18449EC 214-371-31-Methyl cyclohexanecarboxylic acid1-methyl-cyclohexanecarboxylic acid1-methylcyclohexane carboxylic acid4-09-00-00041 (Beilstein Handbook Reference)SY004269

Datenbank-Bezeichner

CAS: 1123-25-7
PubChem CID: 70744
DTXSID: DTXSID10149979
EC Number: 214-371-3
Nikkaji: J135.794H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 134

Physikochemische Eigenschaften

Schmelzpunkt: 36 · 36-39 °C(lit.)
Siedepunkt: 234 °C · 234 °C(lit.)
Dichte: 1.0037 · 1.0037 (rough estimate)
Brechungsindex: 1.46 · 1.4600 (estimate)
Flammpunkt: 213 °F · 213 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in chloroform and methanol.
pka: 1 · pK1:5.13 (25°C)
Aggregatzustand: Solid
Farbe: Brown
BRN: 1859220 · 1859220
InChI: InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)
InChIKey: REHQLKUNRPCYEW-UHFFFAOYSA-N
SMILES: C1(C)(C(O)=O)CCCCC1
CAS Datenbank: 1123 · 1123-25-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 27-02-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12491

Cyclohexanecarboxylic acid, 1-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Sicherheitsdaten

wgk: 3
hs_code: 29162000
RTECS-Nr.: GU8585500
Toxizität: mouse,LD50,intraperitoneal,860mg/kg (860mg/kg),BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BEHAVIORAL: ATAXIA,Neuropharmacology. Vol. 24, Pg. 427, 1985.
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Methyl-1-cyclohexanecarboxylic acid was used as internal standard during the determination of valproic acid metabolites. Also been used as an anticonvulsant drug and causes maturation of murine neuroblastoma cells in vitro. Used in the synthesis of p38 map kinase.