1,2,3,4-テトラヒドロ-1,1,4,4-テトラメチルナフタレン

1,1,4,4-Tetramethyltetralin

HCID 81186CAS 6683-46-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)CCC(C)(C)c2ccccc21
InChIKey: CCQKWSZYTOCEIB-UHFFFAOYSA-N
分子式: C14H20
平均分子量: 188.31 g/mol
単同位体質量: 188.15650064

名称と識別子

優先名称: 1,1,4,4-Tetramethyltetralin
IUPAC: 1,1,4,4-tetramethyl-2,3-dihydronaphthalene
現地名: 1,2,3,4-テトラヒドロ-1,1,4,4-テトラメチルナフタレン
英語名: 1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthalene
分子式: C14H20
分子量: 188.31

名称と別名

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

名称をさらに表示

1,2,3,4-テトラヒドロ-1,1,4,4-テトラメチルナフタレン1,1,4,4-テトラメチルテトラリン1,1,4,4-テトラメチル-1,2,3,4-テトラヒドロナフタレン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

データベース識別子

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

物性

構造計算による物性

XLogP: 5
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 188

実験および物理化学的性質

SpringerMaterials PropertiesDensity

物理化学的性質

融点: 115 · 115-120℃
沸点: 63 °C · 63 °C
比重(密度): 0.9482 g/cm3 · 0.9482 g/cm3(Temp: 27 °C)
屈折率: 1.5278 · 1.5278 (589.3 nm 27℃)
貯蔵温度: 2 · 2-8°C
外見: liquid
色: 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の化学物質情報: 1 · Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl- (6683-46-1)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

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

化学と産業

用途と製造

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

調製方法 · 1 件

製造方法2,5-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%