1,2,3,4-Tetrahydro-1,1,4,4-tetramethylnaphthalin

1,1,4,4-Tetramethyltetralin

HCID 81186CAS 6683-46-1

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Grundinformationen

Standard-SMILES: CC1(C)CCC(C)(C)c2ccccc21
InChIKey: CCQKWSZYTOCEIB-UHFFFAOYSA-N
Summenformel: C14H20
Durchschnittliche Molmasse: 188,31 g/mol
Monoisotopische Masse: 188,15650064

Namen und Bezeichner

Bevorzugter Name: 1,1,4,4-Tetramethyltetralin
IUPAC: 1,1,4,4-tetramethyl-2,3-dihydronaphthalene
Lokaler Name: 1,2,3,4-Tetrahydro-1,1,4,4-tetramethylnaphthalin
Englischer Name: 1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthalene
Summenformel: C14H20
Molmasse: 188.31

Namen und Synonyme

6683-46-11,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene1,2,3,4-Tetrahydro-1,1,4,4-tetramethylnaphthalene1,1,4,4-tetramethyltetralinNSC 17400YKU41EDL5YNaphthalene, 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-DTXSID6064452EINECS 229-723-1NSC-17400RefChem:409660DTXCID2044846

Weitere Namen anzeigen

1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-naphthalen1,1,4,4-Tetramethyl-1,2,3,4-tetrahydro-naphthalen41,1,4,4-Tetramethyl-1,2,3,4-tetrahydro-naphthalene1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthaline, tech

229-723-11,1,4,4-tetramethyl-2,3-dihydronaphthaleneMFCD00052728AKOS006227803GS-3790Naphthalene,1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-SY1010665,6,7,8-tetrahydro-5,5,8,8-tetramethylnaphthalene

Datenbank-Bezeichner

CAS: 6683-46-1
PubChem CID: 81186
DTXSID: DTXSID6064452
ChEMBL: CHEMBL540753
UNII: YKU41EDL5Y
EC Number: 229-723-1
Nikkaji: J298.060F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 188

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDensity

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-120℃
Siedepunkt: 63 °C · 63 °C
Dichte: 0.9482 g/cm3 · 0.9482 g/cm3(Temp: 27 °C)
Brechungsindex: 1.5278 · 1.5278 (589.3 nm 27℃)
storage temp.: 2 · 2-8°C
Aggregatzustand: liquid
Farbe: Clear, pale yellow
InChI: InChI=1S/C14H20/c1-13(2)9-10-14(3,4)12-8-6-5-7-11(12)13/h5-8H,9-10H2,1-4H3
InChIKey: CCQKWSZYTOCEIB-UHFFFAOYSA-N
SMILES: C1(C)(C)C2=C(C=CC=C2)C(C)(C)CC1
EPA chemische Informationen: 1 · Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl- (6683-46-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

tsca: TSCA listed
hs_code: 2902900000
risk_code: 20/21-36/37/38
hazard_code: Xi
safety_code: 23-26-36/37/39

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationNaphthalene, 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-: ACTIVE

Darstellung · 1 Eintrag

synthetische2,5-dichloro-2,5- dimethylhexane (300 mg, 1.64 mmol, 1 eq) was dissolved in dry benzene (25 mL). Then added AlCl3 (22.0 mg, 0.164 mmol, 0.1 eq) to the solution, which was stirred at reflux for 16 hours. The reaction was stopped with 3M HCl (5 mL) and extracted with hexanes (10 mL x 3). The combined organic layer was washed with brine, dried with Na2S04, filtered, and concentrated in vacuo. Finally, the crude was purified by flash chromatography (100% hexanes) to obtained the colourless oil (1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthalene).Yield=91%