1,2,3,4-테트라히드로-1,1,4,4-테트라메틸나프탈렌

1,1,4,4-Tetramethyltetralin

HCID 81186CAS 6683-46-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1(C)CCC(C)(C)c2ccccc21
InChIKey: CCQKWSZYTOCEIB-UHFFFAOYSA-N
분자식: C14H20
평균 분자량: 188.31 g/mol
단동위원소 질량: 188.15650064

이름 및 식별자

우선 이름: 1,1,4,4-Tetramethyltetralin
IUPAC: 1,1,4,4-tetramethyl-2,3-dihydronaphthalene
현지명: 1,2,3,4-테트라히드로-1,1,4,4-테트라메틸나프탈렌
영어명: 1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthalene
분자식: C14H20
분자량: 188.31

이름 및 동의어

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

이름 더 보기

1,2,3,4-테트라히드로-1,1,4,4-테트라메틸나프탈렌1,2,3,4-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 188

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

물리화학적 성질

녹는점: 115 · 115-120℃
끓는 점: 63 °C · 63 °C
밀도: 0.9482 g/cm3 · 0.9482 g/cm3(Temp: 27 °C)
굴절률: 1.5278 · 1.5278 (589.3 nm 27℃)
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 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: 1 · Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl- (6683-46-1)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

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

화학 및 산업

용도 및 제조

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

제조 방법 · 1건

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%