Grundinformationen
- CAS
591-21-9- Standard-SMILES
CC1CCCC(C)C1- InChIKey
SGVUHPSBDNVHKL-UHFFFAOYSA-N- Summenformel
- C8H16
- Durchschnittliche Molmasse
- 112,21 g/mol
- Monoisotopische Masse
- 112,12520051
Namen und Bezeichner
- Bevorzugter Name
- 1,3-Dimethylcyclohexane
- IUPAC
- 1,3-dimethylcyclohexane
- Lokaler Name
- 1,3-Dimethylcyclohexan
- Englischer Name
- 1,3-Dimethylcyclohexane
- Summenformel
- C8H16
- Molmasse
- 112.21
Namen und Synonyme
1,3-DIMETHYLCYCLOHEXANE591-21-9Cyclohexane, 1,3-dimethyl-1,3-Dimethylcyclohexane,c&tm-DimethylcyclohexaneEINECS 209-707-0UNII-GXC28JSY8GGXC28JSY8GDTXSID108587311,3-Dimethylcyclohexane cis-transcis,trans-1,3-DimethylcyclohexaneUN 2263
Weitere Namen anzeigen
hexahydroxyleneHEXAHYDRO-M-XYLENECyclohexane Impurity 3311,3-DIMETHYLCYCLOHEXANE1,3-DiMethylcyclohexane (1S,3S)-1,3-Dimethylcyclohexane
RefChem:72730Cyclohexane, 1,3dimethylDTXCID10809465209-707-0InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2HSGVUHPSBDNVHKL-UHFFFAOYSA-NUN226313-Dimethylcyclohexane
Datenbank-Bezeichner
- CAS
591-21-9- PubChem CID
- 11564
- DTXSID
DTXSID10858731- ChEMBL
CHEMBL1952259- EC Number
- 209-707-0
- Nikkaji
- J135.638K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 58,4
Experimentelle und physikochemische Eigenschaften
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesDensity
Vapor Pressure21.4 [mmHg]
Physical DescriptionColorless liquid; [Acros Organics MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- -71.62 °C · -71.62°C (estimate)
- Siedepunkt
- 121 · 121-124 °C(lit.)
- Dichte
- 0.767 g/mL · 0.767 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.426(lit.)
- Flammpunkt
- 49 °F · 49 °F
- storage temp.
- Flammables area
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Almost colorless
- Odor Threshold
- 0.33 ppm · 0.33ppm
- BRN
- 1900339 · 1900339
- InChI
- 1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3
- InChIKey
- SGVUHPSBDNVHKL-UHFFFAOYSA-N
- SMILES
- CC1CCCC(C)C1
- CAS Datenbank
- 591 · 591-21-9(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · Cyclohexane, 1,3-dimethyl- (591-21-9)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H225 (92.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationCyclohexane, 1,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryExplosive mixtures can be produced with air; Highly flammable; An irritant; [Aldrich MSDS] May have anesthetic effects causing drowsiness, dizziness, and headache; Overexposure may cause skin and eye irritation; [ChemSampCo MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (92.5%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2263 3/PG 2
- hs_code
- 2902.19.0050
- risk_code
- 11-36/37/38
- hazard_code
- F,Xi
- safety_code
- 16-26-36/37/39
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
UsesUsed as an intermediate and special solvent (a mixture of all isomers); [Hawley]
Anwendungen
Verwenden1,3-Dimethylcyclohexane was used to study ring opening reaction of 1,3-dimethylcyclohexane over Iridium catalysts modified by the addition of K and Ni.
Anbieter33 Anbieter
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