2,2-ジメチル-1,3-ジオキソラン-4-メタンアミン

1,3-Dioxolane-4-methanamine, 2,2-dimethyl-

HCID 4122349

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 22195-47-7
標準SMILES: CC1(C)OCC(CN)O1
InChIKey: HXOYWCSTHVTLOW-UHFFFAOYSA-N
分子式: C6H13NO2
平均分子量: 131.17 g/mol
単同位体質量: 131.09462866

名称と識別子

優先名称: 1,3-Dioxolane-4-methanamine, 2,2-dimethyl-
IUPAC: (2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
現地名: 2,2-ジメチル-1,3-ジオキソラン-4-メタンアミン
英語名: (2,2-DIMETHYL-[1,3]-DIOXOLAN-4-YL)-METHYLAMINE
分子式: C6H13NO2
分子量: 131.17

名称と別名

1,3-Dioxolane-4-methanamine, 2,2-dimethyl-RefChem:414931628-774-022195-47-72,2-Dimethyl-1,3-dioxolane-4-methanamine(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine(2,2-Dimethyl-[1,3]-dioxolan-4-yl)-methylamineMFCD013213842,2-Dimethyl-1,3-dioxolan-4-methylamine1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamineSCHEMBL4791432,2-dimethyl-1,3-dioxolan-4-methanamine

名称をさらに表示

2,2-ジメチル-1,3-ジオキソラン-4-メタンアミン2,2-Dimethyl-1,3-Dioxolane-4-Methanamine97%2,2-DiMethyl-1,3-dioxolane-4-MethanaMine 97%(2,2-DiMethyl-[1,3]-dioxolan-4-YL)-MethanaMine2,2-dimethyl-1,3-dioxypentylcyclo-4-methylamine

STR052452,2-dimethyl-4-aminomethyl-1,3-dioxolaneCS-0080672(S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-methanamineAM90191(R)-4-Aminomethyl-2,2-dimethyl-1,3-dioxolaneFT-0696016(2,2-Dimethyl-[1,3]-dioxolan-4-yl)methylamine

データベース識別子

CAS: 22195-47-7
PubChem CID: 4122349
DTXSID: DTXSID10399553
EC Number: 628-774-0
Nikkaji: J1.790.951G

物性

構造計算による物性

XLogP: -0.5
極性表面積: 44.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 103

物理化学的性質

沸点: 147 · 147-148 °C14 mm Hg(lit.)
比重(密度): 1.012 g/mL · 1.012 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.438(lit.)
闪点: 155 °F · 155 °F
貯蔵温度: -20 °C · Storage temp. -20°C
外見: 液体
酸解離定数(Pka): 9.16 · 9.16±0.29(Predicted)
色: 無色～黄色
InChI: InChI=1S/C6H13NO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4,7H2,1-2H3
InChIKey: HXOYWCSTHVTLOW-UHFFFAOYSA-N
SMILES: O1CC(CN)OC1(C)C

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (72.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 144 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.