O-メチルバレロラクチム

o-Methylvalerolactim

HCID 138567CAS 5693-62-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COC1=NCCCC1
InChIKey: YNTUHDRALXNDEQ-UHFFFAOYSA-N
分子式: C6H11NO
平均分子量: 113.16 g/mol
単同位体質量: 113.08406397

名称と識別子

優先名称: o-Methylvalerolactim
IUPAC: 6-methoxy-2,3,4,5-tetrahydropyridine
現地名: O-メチルバレロラクチム
英語名: O-Methylvalerolactim
分子式: C6H11NO
分子量: 113.16

名称と別名

6-methoxy-2,3,4,5-tetrahydropyridine5693-62-9o-MethylvalerolactimDTXSID00205477RefChem:855297DTXCID00127968671-822-0MFCD007924252,3,4,5-tetrahydro-6-methoxypyridinePyridine, 2,3,4,5-tetrahydro-6-methoxy-3,4,5,6-Tetrahydro-2-methoxypyridinePyridine, 2,3,4,5-tetrahydro-6-methoxy

名称をさらに表示

O-メチルバレロラクチム2-Methylvalericacidanhydrideo-methylvalerolactimsynprotec

Z729471270O-methyl valerolactim2-methoxy-3,4,5,6-tetrahydropyridineO-Methylpentanolactim6-methoxy-2,3,4,5-tetrahydro-pyridineFT-0635809SCHEMBL343554STL299810

データベース識別子

CAS: 5693-62-9
PubChem CID: 138567
DTXSID: DTXSID00205477
EC Number: 671-822-0
Nikkaji: J877.150B

物性

構造計算による物性

XLogP: 0.4
極性表面積: 21.6 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 98.7

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

沸点: 34 °C · 34 °C(Press: 9 Torr)
比重(密度): 1.02 · 1.02±0.1 g/cm3(Predicted)
屈折率: 1.455 · 1.455
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 5.94 · 5.94±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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, 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.