3,4-ジエトキシベンズアルデヒド

3,4-Diethoxybenzaldehyde

HCID 74847

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2029-94-9
標準SMILES: CCOc1ccc(C=O)cc1OCC
InChIKey: SSTRYEXQYQGGAS-UHFFFAOYSA-N
分子式: C11H14O3
平均分子量: 194.23 g/mol
単同位体質量: 194.0942943

名称と識別子

優先名称: 3,4-Diethoxybenzaldehyde
IUPAC: 3,4-diethoxybenzaldehyde
現地名: 3,4-ジエトキシベンズアルデヒド
英語名: 3,4-DIETHOXYBENZALDEHYDE
分子式: C11H14O3
分子量: 194.23

名称と別名

3,4-DiethoxybenzaldehydeBenzaldehyde, 3,4-diethoxy-UNII-1BI625Z66I1BI625Z66INSC 6331NSC-6331EINECS 217-979-7AI3-02069DTXSID3062108SSTRYEXQYQGGAS-UHFFFAOYSA-RefChem:91053DTXCID2036249

名称をさらに表示

3,4-ジエトキシベンズアルデヒドAKOS B000267ASISCHEM R431893,4-DIETHOXYBENZALDEOTAVA-BB BB70204017404-DiethoxybenzaldehydeApremilast Impurity 1343,4-diethoxy-benzaldehyd3,4-Diethoxybenzaldehyde >

InChI=1/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3SSTRYEXQYQGGAS-UHFFFAOYSA-N2029-94-93,4-Diethoxy-benzaldehydeMFCD00016607NSC6331Benzaldehyde,4-diethoxy-SCHEMBL493684

データベース識別子

CAS: 2029-94-9
PubChem CID: 74847
DTXSID: DTXSID3062108
UNII: 1BI625Z66I
EC Number: 217-979-7
Nikkaji: J150.375H

物性

構造計算による物性

XLogP: 2.3
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 14
形式電荷: 0
複雑度: 170

物理化学的性質

融点: 22 °C · 22°C
沸点: 293 · 293-294 °C (lit.)
比重(密度): 1.097 g/mL · 1.097 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5570(lit.)
闪点: 225 °F · 225 °F
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: powder to lump to clear liquid
色: White or Colorless to Light yellow
化粧品成分の機能: 香料
InChI: 1S/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3
InChIKey: SSTRYEXQYQGGAS-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(OCC)c(OCC)c1
LogP: 2.385 · 2.385 (est)
CAS データベース: 2029 · 2029-94-9(CAS DataBase Reference)
EPAの化学物質情報: 3 · Benzaldehyde, 3,4-diethoxy- (2029-94-9)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, 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 2 reports by companies from 2 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.