3',4',5'-トリメトキシアセトフェノン

3',4',5'-Trimethoxyacetophenone

HCID 14345CAS 1136-86-3

基本情報

標準SMILES: COc1cc(C(C)=O)cc(OC)c1OC
InChIKey: VUGQIIQFXCXZJU-UHFFFAOYSA-N
分子式: C11H14O4
平均分子量: 210.23 g/mol
単同位体質量: 210.08920893

概要

3,4,5-trimethoxyacetophenone is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a member of acetophenones and a member of methoxybenzenes. It is functionally related to an acetophenone.

名称と識別子

優先名称: 3',4',5'-Trimethoxyacetophenone
IUPAC: 1-(3,4,5-trimethoxyphenyl)ethanone
現地名: 3',4',5'-トリメトキシアセトフェノン
英語名: 3',4',5'-Trimethoxyacetophenone
分子式: C11H14O4
分子量: 210.23

名称と別名

3',4',5'-Trimethoxyacetophenone1136-86-31-(3,4,5-TRIMETHOXYPHENYL)ETHANONEEthanone, 1-(3,4,5-trimethoxyphenyl)-NSC-3009935KU75558GDTXSID30150481RefChem:90207DTXCID60729723',4',5'-TMA214-501-93,4,5-Trimethoxyacetophenone

名称をさらに表示

3',4',5'-トリメトキシアセトフェノン1-(3,4,5-トリメトキシフェニル)エタノン3,4,5-トリメトキシアセトフェノン3′,4′,5′-トリメトキシアセトフェノン1-(3,4,5-トリメトキシフェニル)エタン-1-オンAKOS 217-164-(438-Butyl)phenolLABOTEST-BB LT002331923,4,5-'Trimethoxyacetophenone98%Acetophenone, 3',4',5'-trimethoxy3',4',5'-Trimethoxyacetophenone 98%3',4',5'-Trimethoxyacetophenone,99+%

1-(3,4,5-trimethoxyphenyl)ethan-1-oneMFCD000087383'4'5'-trimethoxyacetophenone(3,4,5-Trimethoxy)acetophenoneEINECS 214-501-9NSC 30099ZINC00057170bmse010088

データベース識別子

CAS: 1136-86-3
PubChem CID: 14345
DTXSID: DTXSID30150481
ChEMBL: CHEMBL5280750
ChEBI: CHEBI:86547
UNII: 35KU75558G
EC Number: 214-501-9
Nikkaji: J150.377D

物性

構造計算による物性

XLogP: 1.2
極性表面積: 44.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 203

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 78 · 78-80 °C(lit.)
沸点: 173 · 173-174 °C10 mm Hg(lit.)
比重(密度): 1.1922 · 1.1922 (rough estimate)
屈折率: 1.5075 · 1.5075 (estimate)
闪点: 173 · 173-174°C/10mm
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Light yellow to Light orange
水溶解度: 水にわずかに溶ける。
BRN: 1463133 · 1463133
InChI: InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
InChIKey: VUGQIIQFXCXZJU-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(OC)=C(OC)C(OC)=C1)C
CAS データベース: 1136 · 1136-86-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · Ethanone, 1-(3,4,5-trimethoxyphenyl)-(1136-86-3)

化学的性質

化学的特性white to yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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)

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

危険有害性情報

Regulatory InformationEthanone, 1-(3,4,5-trimethoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 2914390090
risk_code: 34
hazard_code: C
safety_code: 22-24/25-45-36/37/39-27-26
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3',4',5'-Trimethoxyacetophenone is used in agrochemical, pharmaceutical and dyestuff field .

調製方法

製造方法Obtained by treatment of a mixture of methyl 3,4,5-trimethoxybenzoate (m.p. 82°) and ethyl acetate with sodium on a water boiler for 8 h, then with 25% sulfuric acid.