3-フェニルプロピオンアルデヒド
Benzenepropanal
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
104-53-0- 標準SMILES
O=CCCc1ccccc1- InChIKey
YGCZTXZTJXYWCO-UHFFFAOYSA-N- 分子式
- C9H10O
- 平均分子量
- 134.17 g/mol
- 単同位体質量
- 134.07316494
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補完中
- XLogP
- 1.3
- 極性表面積
- 17.1 Ų
- 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
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
97.00 to 98.00 °C. @ 12.00 mm Hg
222 °C
Melting Point47 °C
Refractive Index1.518-1.528
Physical Description
Colorless or light yellow liquid; [Acros Organics MSDS]
Solid
Colourless to slightly yellow liquid, strong pungent floral odour of hyacinth
Kovats Retention Index
1123；1128；1132；1123；1132；1133；1122；1139；1146；1109；1132；1128
1162；1162；1146；1163；1180；1178；1178；1160；1160
1793；1745；1745；1783；1761；1809；1723；1783；1762.1
Collision Cross Section120.37 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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
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
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
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Benzenepropanal: ACTIVE
Propanal, phenyl-: INACTIVE
応用分野
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.
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