1,4-ジオキサン-2-イルメタノール

(1,4-Dioxan-2-yl)methanol

HCID 12655091

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 29908-11-0
標準SMILES: OCC1COCCO1
InChIKey: CMEPUAROFJSGJN-UHFFFAOYSA-N
分子式: C5H10O3
平均分子量: 118.13 g/mol
単同位体質量: 118.06299418

名称と識別子

優先名称: (1,4-Dioxan-2-yl)methanol
IUPAC: 1,4-dioxan-2-ylmethanol
現地名: 1,4-ジオキサン-2-イルメタノール
英語名: 1,4-DIOXANE, 2-(HYDROXYMETHYL)-
分子式: C5H10O3
分子量: 118.13

名称と別名

(1,4-Dioxan-2-yl)methanol29908-11-0DTXSID101347290RefChem:391450DTXCID50884216841-919-41,4-dioxan-2-ylmethanol1,4-Dioxane-2-methanol[1,4]Dioxan-2-yl-methanol143669-41-4MFCD086698442-Methanol-1,4-dioxane

名称をさらに表示

1,4-ジオキサン-2-イルメタノールp-Dioxanemethanol2-(Hydroxymethyl)-1,4-dioxane1,4-DIOXANE, 2-(HYDROXYMETHYL)-1,4-Dioxane-2-methanol (9CI, ACI)1,4-dioxan-2-ylmethanol(SALTDATA: FREE)

(R)-[1,4]Dioxan-2-yl-methanoldioxane-methanol1,4-dioxanemethanol1,4-dioxane-methanol1,2-Ethylideneglycerol1,4-DIOXANE,2-(HYDROXYMETHYL)-1,4-dioxane-2-ylmethanolSCHEMBL147416

データベース識別子

CAS: 29908-11-0
PubChem CID: 12655091
DTXSID: DTXSID101347290
EC Number: 841-919-4
Nikkaji: J2.244.627D

物性

構造計算による物性

XLogP: -0.9
極性表面積: 38.7 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: 8
形式電荷: 0
複雑度: 64

物理化学的性質

沸点: 94 · 94-96 °C(Press: 9 Torr)
比重(密度): 1.116 g/cm3 · 1.1160 g/cm3(Temp: 22 °C)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 14.24 · 14.24±0.10(Predicted)
InChI: InChI=1S/C5H10O3/c6-3-5-4-7-1-2-8-5/h5-6H,1-4H2
InChIKey: CMEPUAROFJSGJN-UHFFFAOYSA-N
SMILES: O1CCOCC1CO

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用2-Methanol-1,4-dioxane, is a derivative of 1,4-Dioxane, which is a heterocyclic organic compound that is used for a variety of practical applications as well as in the laboratory.