Benzenepropanal (HCID 7707)

名称と識別子

優先名称: Benzenepropanal
IUPAC: 3-phenylpropanal
現地名: 3-フェニルプロピオンアルデヒド
英語名: Phenylpropyl aldehyde
分子式: C9H10O
分子量: 134.18

名称と別名

3-Phenylpropanal104-53-0Benzenepropanal3-PhenylpropionaldehydeHydrocinnamic aldehyde3-Phenyl-1-propanalPhenylpropyl aldehyde3-PhenylpropylaldehydeHydrocinnamylaldehyde3-Phenylpropyl aldehydebeta-PhenylpropionaldehydePropionaidehyde, 3-phenyl-

名称をさらに表示

3-フェニルプロピオンアルデヒド3-フェニルプロパナ-ルヒドロけい皮アルデヒドヒドロシンナムアルデヒド3‐フェニルプロピオンアルデヒド3-フェニルプロパナールHYDROCINNAMALDEHYDEDihydrocinnamaldehydeFEMA 2887HYDROZIMTALDEHYDNSC 9271Hydrocinnamide

FEMA No. 2887DTXSID0047610LP1E86N30TNSC-9271DTXCID8027610CHEBI:39940RefChem:504976203-211-8

データベース識別子

CAS: 104-53-0、1335-10-0
PubChem CID: 7707
DTXSID: DTXSID0047610
ChEMBL: CHEMBL440161
ChEBI: CHEBI:39940
UNII: LP1E86N30T
EC Number: 203-211-8、215-620-9
Nikkaji: J36.950K

物性

構造計算による物性

XLogP: 1.3
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: 3
重原子数: 10
形式電荷: 0
複雑度: 92

実験および物理化学的性質

Density1.008-1.018

Solubility · 2 件

insoluble in water; soluble in oils

miscible (in ethanol)

Boiling Point · 2 件

97.00 to 98.00 °C. @ 12.00 mm Hg

222 °C

Melting Point47 °C

Refractive Index1.518-1.528

Physical Description · 3 件

Colorless or light yellow liquid; [Acros Organics MSDS]

Solid

Colourless to slightly yellow liquid, strong pungent floral odour of hyacinth

物理化学的性質

融点: -42 °C · -42 °C
沸点: 97 · 97-98 °C/12 mmHg (lit.)
比重(密度): 1.019 g/mL · 1.019 g/mL at 25 °C (lit.)
蒸気圧: 15 hPa · 15 hPa (98 °C)
FEMA: 2887 · 2887 | 3-PHENYLPROPIONALDEHYDE
屈折率: 20 · n20/D 1.523(lit.)
闪点: 203 °F · 203 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 0.74 mg/l · 0.74mg/l
外見: 液体
色: 無色透明～薄黄色
臭い (Odor): 10 %。新鮮な皮質緑の葉の葉バルサムエゴノキ · ジプロピレングリコール中10.00%。新鮮な皮質緑の葉の葉バルサムエゴノキ
においのタイプ: 緑
由来生物: synthetic
水溶解度: クロロホルム、ジクロロメタン、酢酸エチル、エタノール、エーテルと混和します。水と混和しない。
JECFA Number: 645 · 645
BRN: 1071910 · 1071910
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/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
InChIKey: YGCZTXZTJXYWCO-UHFFFAOYSA-N
SMILES: [H]C(=O)CCc1ccccc1
LogP: 2.04 · 2.04
CAS データベース: 104 · 104-53-0(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Phenylpropanal(104-53-0)
EPAの化学物質情報: Benzenepropanal (104-53-0)

化学的性質 · 1 件

化学的特性Phenylpropyl aldehyde occurs in Sri Lanka cinnamon bark oil, among others. The aldehyde is a colorless liquid with a strong, floral, slightly balsamic, heavy hyacinth-like odor. It tends to undergo self-condensation. Dihydrocinnamaldehyde can be obtained with scarcely any byproducts by selective hydrogenation of cinnamaldehyde. It is used in perfumery for hyacinth and lilac compositions.

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]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1717 reports by companies from 6 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: Benzenepropanal

Chemical: Propanal, phenyl-

Regulation (EC) No 1831/2003 (amended)

3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2 件

IMAP assessments - Propanal, phenyl-: Environment tier I assessment

IMAP assessments - Benzenepropanal: Environment tier I assessment

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; [Acros Organics MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)

法規制情報

Regulatory Information · 4 件

Chemical: Benzenepropanal

Chemical: Propanal, phenyl-

Regulation (EC) No 1831/2003 (amended)

3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 10-23
wgk: 2
tsca: TSCA listed
rtecs: MW4890000
毒性: LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hs_code: 29122900
risk_code: 36/38-36/37/38
化審法: (3)-2656
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36-37/39
自然発火温度: 245 °C DIN 51794
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

UsesUsed as a flavoring agent; [FDA]

Household ProductsInformation on 1 consumer products that contain Hydrocinnamaldehyde in the following categories is provided:；• Auto Products

Use Classification · 5 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 件

Benzenepropanal: ACTIVE

Propanal, phenyl-: INACTIVE

応用分野 · 4 件

用途有機合成原料、香料材料。

天然物の起源Reported found in the essential oil of Ceylon cinnamon and in strawberry. Also reported found in tomato, cinnamon, cassia leaf, Gruyere de Comte cheese, beer, cooked trassi, origanum (Spanish) and strawberry.

使用3-Phenylpropanal (cas# 104-53-0) is a compound useful in organic synthesis.

一般的な説明Hydrocinnamaldehyde is C=C double bond hydrogenated cinnamaldehyde. It has been synthesized by the selective hydrogenation of C=C double bond of cinnamaldehyde by various methods. Hydrocinnamaldehyde and nitromethane undergoes Henry reaction to form nitroaldols. The C1 and C3 position labelled with 13C of hydrocinnamaldehyde was subjected to mass spectrometry and the fragmentation pattern was elucidated.

調製方法 · 2 件

Henylpropyl aldehyde is most commonly prepared by the partial hydrogenation of cinnamaldehyde. The 3-phenylpropanal that is formed during the hydroformylation of styrene can be separated from the isomeric 2-phenylpropanal as the bisulfite adduct. The Rosenmund reduction of dihydrocinnamoyl chloride in the presence of Pd/BaSO4 gives good yields of the aldehyde. The reaction of 2-propen-1-ol and phenylmercury chloride with CuCl2 and LiPdCl4 catalysts in methanol, and the reaction of phenyl bromide and allyl alcohol in the presence of PdCl2 and NaHCO3 in nonpolar solvents also lead to the formation of 3-phenylpropanal.

製造方法From phenyl propionitrile; also from cinnamic aldehyde diethylacetal.