4-Methylcyclohexanol, isomerengemisch

Cyclohexanol, 4-methyl- · 4-METHYLHEXALIN · HEXAHYDRO-P-CRESOL · 4-methyl-cyclohexano · 4-METHYLCYCLOHEXANOL · P-METHYLCYCLOHEXANOL · 1-Methyl-4-cyclohexanol · 4-Hexahydromethylphenol

https://huagongshe.com/de/chemical/11524

Molekülstruktur von 4-Methylcyclohexanol, isomerengemisch

Identifikatoren & physikalische Daten

CAS No.	589-91-3
Summenformel	C7H14O
Durchschnittliche Molmasse	114,19 g/mol
Monoisotopische Masse	114,10446507 g/mol
SMILES	CC1CCC(O)CC1
InChIKey	MQWCXKGKQLNYQG-UHFFFAOYSA-N
PubChem CID	11524
ChEBI	CHEBI:232315
EC No.	209-664-8
DTXSID	DTXSID0060434
Lokaler Name	4-Methylcyclohexanol, isomerengemisch

Chemische & physikalische Eigenschaften

XLogP	1,8
Polarare Oberfläche (TPSA)	20,2
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	0
Schwere Atome	8
Formalladung	0
Komplexität	62,8
Solvents	Solvents -> Alcohols (<C12)
SpringerMaterials Properties	Density
LogP (Verteilungskoeffizient)	1.79
Dichte	Relative density (water = 1): 0.920.914 g/mL at 25 °C(lit.)
Löslichkeit	Solubility in water: poorslightly soluble
Flammpunkt	70 °C c.c.158 °F
Siedepunkt	173 °C171-173 °C(lit.)
Schmelzpunkt	-9.2 °C (cis-isomer)-41 °C
Dampfdichte	Relative vapor density (air = 1): 3.93.94 (vs air)
Dampfdruck	0.29 [mmHg]1.5 mm Hg ( 30 °C)
Physical Description	Colorless liquid[ICSC]COLOURLESS LIQUID.
Selbstentzündungstemperatur	295 °C
Brechungsindex	n20/D 1.458(lit.)
Lagerbedingungen	Store at room temperature
Aggregatzustand	Viscous Liquid
pKa (Säurekonstante)	15.32±0.40(Predicted)
Farbe	Clear colorless to yellow
BRN	1445998
Henry-Konstante	2.5×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
Dielektrizitätskonstante	13.300000000000001
InChI	1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3
InChIKey	MQWCXKGKQLNYQG-UHFFFAOYSA-N
SMILES	CC1CCC(O)CC1
LogP (Verteilungskoeffizient)	1.790
CAS Datenbank	589-91-3(CAS DataBase Reference)
NIST chemische Informationen	4-Methylcyclohexanol(589-91-3)
EPA chemische Informationen	Cyclohexanol, 4-methyl- (589-91-3)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]
Regulatorische Informationen	Chemical: Cyclohexanol, 4-methyl-Cyclohexanol, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Brandgefahren	Combustible. Above 70 °C explosive vapour/air mixtures may be formed.
Gefahrenübersicht	A mild skin and eye irritantHigh vapor concentrations may cause eye and upper respiratory tract irritation[ICSC] May cause irritationMildly toxic by ingestionFumes are narcotic and may cause liver and kidney injury[Alfa Aesar MSDS] See Methylcyclohexanol.
Hazard Classes and Categories	Acute Tox. 4 (95.3%)Acute Tox. 4 (95.2%)Flam. Liq. 4 (25%)
Brandbekämpfung	Use AFFF, alcohol-resistant foam, dry powder, carbon dioxide.
Erste-Hilfe-Maßnahmen	Fresh air, rest. Refer for medical attention.Remove contaminated clothes. Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Refer for medical attention .
Sichere Lagerung	Ventilation along the floor.

Anwendungen & Verwendung

Verwenden

4-Methylcyclohexanol, mixture of cis and trans was used to study the effects of 4-Methylcyclohexanol on oviposition.