1,3-ジメチルアダマンタン

1,3-Dimethyladamantane

HCID 12800CAS 702-79-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CC12CC3CC(C1)CC(C)(C3)C2
InChIKey: CWNOIUTVJRWADX-UHFFFAOYSA-N
分子式: C12H20
平均分子量: 164.29 g/mol
単同位体質量: 164.15650064

概要

1,3-dimethyladamantane is a polycyclic alkane and a member of adamantanes. It derives from a hydride of an adamantane.

名称と識別子

優先名称: 1,3-Dimethyladamantane
IUPAC: 1,3-dimethyladamantane
現地名: 1,3-ジメチルアダマンタン
英語名: 1,3-Dimethyladamantane
分子式: C12H20
分子量: 164.29

名称と別名

1,3-DIMETHYLADAMANTANE702-79-4Adamantane, 1,3-dimethyl-1,3-dimethyltricyclo[3.3.1.13,7]decane96G4OD5Z591,3-Dimethyltricyclo(3.3.1.13,7)decaneDTXSID1049439CHEBI:479001,3-dimethyltricyclo[3.3.1.1(3,7)]decane1,3-dimethyltricyclo(3.3.1.1(3,7))decaneRefChem:414687DTXCID0029399

名称をさらに表示

1,3-ジメチルアダマンタン1,5-ジメチルアダマンタン1,3-ジメチルトリシクロ[3.3.1.13,7]デカン1,3-ジメチルアダマンタン, IN ISOOCTANE (1000ΜG/ML)1,3-ジメチルアダマンタン, 99%1,3-DIMETHYL ADAMANTINEDimethyladamantaneMeMantine Related CoMpound A1,3-Dimethyladamanta1, 3-dimethylfungane3-Dimethyl AdamantaneAdamantane Impurity AMemantine intermediate

1-3-Dimethyladamantane1,3-dimethyl adamantaneMFCD00074755Memantine USP RC A(1r,3r,5s,7s)-1,3-dimethyladamantaneTricyclo[3.3.1.1(3,7)]decane, 1,3-dimethyl-1,5-DimethyladamantaneUNII-96G4OD5Z59

データベース識別子

CAS: 702-79-4
PubChem CID: 12800
DTXSID: DTXSID1049439
ChEBI: CHEBI:47900
UNII: 96G4OD5Z59
EC Number: 211-870-8
Nikkaji: J193.069I

物性

構造計算による物性

XLogP: 4.6
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: 12
形式電荷: 0
複雑度: 182

実験および物理化学的性質

SpringerMaterials PropertiesDensity

物理化学的性質

融点: -30 °C · -30 °C
沸点: 201.5 °C · 201.5 °C
比重(密度): 0.886 g/mL · 0.886 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.478(lit.)
闪点: 127 °F · 127 °F
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: clear liquid
比重: 0.886 · 0.886
色: Colorless to Almost colorless
安定性: 安定。強力な酸化剤とは相容れない。可燃性。
InChI: InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
InChIKey: CWNOIUTVJRWADX-UHFFFAOYSA-N
SMILES: C12(C)CC3CC(CC(C)(C3)C1)C2
CAS データベース: 702 · 702-79-4(CAS DataBase Reference)
NISTの化学物質情報: 1 · Adamantane, 1,3-dimethyl-(702-79-4)

化学的性質

化学的特性clear colourless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 6 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationStatus: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23627

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29021990
risk_code: 10
消防法: 危-4-2-III
hazard_code: F
safety_code: 16-60
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用1,3-Dimethyladamantane is a dimethylated adamantane derivative. Memantine impurity A. Memantine Related Compound A (1,3-Dimethyladamantane).

一般的な説明1,3-Dimethyladamantane undergoes C-H insertion reaction with phenylchlorocarbene. It reacts with with molecular oxygen in the presence of N-hydroxyphthalimide combined with cobalt salts to yield 3,5-dimethyladamantan-1-ol and 5,7-dimethyladamantane-1,3-diol.