3,5-ジメチル-1-アダマンタノール

3,5-Dimethyl-1-adamantanol

HCID 265793

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 707-37-9
標準SMILES: CC12CC3CC(C)(C1)CC(O)(C3)C2
InChIKey: LBWCITVBZLTEKW-UHFFFAOYSA-N
分子式: C12H20O
平均分子量: 180.29 g/mol
単同位体質量: 180.15141526

名称と識別子

優先名称: 3,5-Dimethyl-1-adamantanol
IUPAC: 3,5-dimethyladamantan-1-ol
現地名: 3,5-ジメチル-1-アダマンタノール
英語名: 3,5-Dimethyl-1-adamantanol
分子式: C12H20O
分子量: 180.29

名称と別名

3,5-Dimethyl-1-adamantanol707-37-91-Hydroxy-3,5-dimethyladamantane1,3-Dimethyl-5-hydroxyadamantane1,3-dimethyl-5-adamantanolUNII-L7QMG2CGV93,5-Dimethyl-1-hydroxyadamantaneL7QMG2CGV95,7-Dimethyl-3-adamantanolNSC-102294Dimethyladamantanol [USP]DTXSID10295485

名称をさらに表示

3,5-ジメチル-1-アダマンタノール1-ヒドロキシ-3,5-ジメチルアダマンタン3,5-ジメトイルアダマンタン-1-オールST5202979NSC 102294AKOS BC-0635AG-690/09406022Memantine USP RC BMemantine Impurity 2Adamantane Impurity B3,5-dimethyl-1-goldalkaneol

Dimethyladamantanol (USP)TRICYCLO(3.3.1.1(SUP 3,7))DECAN-1-OL, 3,5-DIMETHYL-RefChem:91579DTXCID00246623LBWCITVBZLTEKW-UHFFFAOYSA-N3,5-dimethyladamantan-1-olMFCD00074775NSC102294

データベース識別子

CAS: 707-37-9
PubChem CID: 265793
DTXSID: DTXSID10295485
UNII: L7QMG2CGV9
EC Number: 615-150-8

物性

構造計算による物性

XLogP: 3.5
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 240

実験および物理化学的性質

Kovats Retention Index · 2 件

1295；1315；1333；1345；1295

1807；1824；1840

物理化学的性質

融点: 95 °C · 95 °C
沸点: 247.2 · 247.2±8.0 °C(Predicted)
比重(密度): 1.121 · 1.121±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 15.41 · 15.41±0.60(Predicted)
色: ホワイトからオフホワイト
主な用途: 医薬品低分子化合物
InChI: InChI=1S/C12H20O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9,13H,3-8H2,1-2H3
InChIKey: LBWCITVBZLTEKW-UHFFFAOYSA-N
SMILES: C12(O)CC3(C)CC(CC(C)(C3)C1)C2

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H413 (25%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.