4-Ethylbenzaldehyde (HCID 20861)

名称と識別子

優先名称: 4-Ethylbenzaldehyde
IUPAC: 4-ethylbenzaldehyde
現地名: 4-エチルベンズアルデヒド
英語名: 4-Ethylbenzaldehyde
分子式: C9H10O
分子量: 134.18

名称と別名

4-ETHYLBENZALDEHYDE4748-78-1p-EthylbenzaldehydeBenzaldehyde, 4-ethyl-4-ethyl benzaldehydeEthylbenzaldehyde, p-FEMA No. 3756289PPW3SG4Benzaldehyde, P-ethyl-DTXSID0047080BENZALDEHYDE,4-ETHYLEINECS 225-268-8

名称をさらに表示

4-エチルベンズアルデヒドp-エチルベンズアルデヒド4-エチルベンズアルデヒド, 97%FEMA 3756Ethyl-benzaldehydeethylbenzaldhydeAKOS BBS-000031474-ethyl-benzaldehydLABOTEST-BB LT00429577

DTXCID80270804-ETHYLBENZALDEHYDE [FHFI]RefChem:522845225-268-8InChI=1/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H4-EthYl-BenzaldehydeEbalEthyl benzaldehyde

データベース識別子

CAS: 4748-78-1、53951-50-1
PubChem CID: 20861
DTXSID: DTXSID0047080
ChEMBL: CHEMBL1887227
ChEBI: CHEBI:167400
UNII: 289PPW3SG4
EC Number: 225-268-8
Nikkaji: J38.078D

物性

構造計算による物性

XLogP: 2.4
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 101

実験および物理化学的性質

Density0.980-1.000

Solubility · 2 件

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point · 2 件

220.00 to 222.00 °C. @ 760.00 mm Hg

220 °C

Refractive Index1.538-1.542

Physical Descriptioncolourless to pale yellow liquid with a sweet, bitter-almond odour

Kovats Retention Index · 3 件

1164；1180；1181；1163；1206；1175；1169；1194；1169；1206；1155；1171；1181；1171；1164；1164.2；197

1719；1721；1730；1714；1712；1730；1745；1714；1730；1714；1753；1728；1735；1752；1753；1711；1719；1731；1735；1747

1154；1174；1152；1147

物理化学的性質

沸点: 221 °C · 221 °C (lit.)
比重(密度): 0.979 g/mL · 0.979 g/mL at 25 °C (lit.)
蒸気圧: 16.67 Pa · 16.67Pa at 25℃
屈折率: 20 · n20/D 1.539(lit.)
FEMA: 3756 · 3756 | 4-ETHYLBENZALDEHYDE
闪点: 198 °F · 198 °F
貯蔵温度: 4 °C, · 4°C, stored under nitroge
外見: 液体
色: 無色透明～薄黄色
臭い (Odor): 10 %。ビターアーモンドスイートアニス · ジプロピレングリコール中10.00%。ビターアーモンドスイートアニス
においのタイプ: フルーティーな
由来生物: synthetic
水溶解度: 混和しないか、水に混ざりにくい。アルコールに可溶。
JECFA Number: 865 · 865
BRN: 636027 · 636027
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3
InChIKey: QNGNSVIICDLXHT-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(CC)cc1
LogP: 2.75 at · 2.75 at 25℃
CAS データベース: 4748 · 4748-78-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzaldehyde, 4-ethyl-(4748-78-1)
EPAの化学物質情報: 4 · Benzaldehyde, 4-ethyl- (4748-78-1)

化学的性質

化学的特性4-Ethylbenzaldehyde has a sweet, bitter-almond odor

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (15.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13.9%): 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, 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 281 reports by companies from 4 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.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzaldehyde, 4-ethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 23-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27052

Benzaldehyde, 4-ethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (85.1%)；Skin Irrit. 2 (15.3%)；Eye Irrit. 2A (15.3%)；STOT SE 3 (13.9%)

法規制情報

Regulatory Information · 4 件

Chemical: Benzaldehyde, 4-ethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 23-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27052

Benzaldehyde, 4-ethyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29122990
risk_code: 36/37/38-22
化審法: (3)-3555
消防法: 危-4-3-III
hazard_code: Xi,Xn
safety_code: 26-27-28-36/37/39-37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

IFRA Fragrance Standards · 6 件

p-Ethylbenzaldehyde

4-Ethylbenzaldehyde; Benzaldehyde, 4-ethyl

IFRA_STD_034.pdf

49

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzaldehyde, 4-ethyl-: ACTIVE

Restriction Limits in the Finished Product (%) · 6 件

0.085 [Products applied to the lips]

0.025 [Products applied to the axillae]

0.51 [Products applied to the face/body using fingertips]

0.47 [Products related to fine fragrances]

0.12 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.12 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

応用分野 · 3 件

天然物の起源Reported found in roasted turkey, grilled and roasted beef, roasted chicken, cider, black tea, roasted peanuts and cooked trassi

使用4-Ethylbenzaldehyde has been used in the synthesis of 4,4′-diaminotriphenylmethanes under microwave irradiation, which is useful for parallel library syntheses.

一般的な説明4-Ethylbenzaldehyde is a by-product of disinfection. Kinetic constants (KI) of 4-ethylbenzaldehyde for inhibition of the diphenolase activity of mushroom tyrosinase has been investigated.