ヒドロケイ皮酸
Benzenepropanoic acid
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基本情報
- CAS
501-52-0- 標準SMILES
O=C(O)CCc1ccccc1- InChIKey
XMIIGOLPHOKFCH-UHFFFAOYSA-N- 分子式
- C9H10O2
- 平均分子量
- 150.17 g/mol
- 単同位体質量
- 150.06807956
概要
3-phenylpropionic acid is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a plant metabolite and a human metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a 3-phenylpropionate.
名称と識別子
- 優先名称
- Benzenepropanoic acid
- IUPAC
- 3-phenylpropanoic acid
- 現地名
- ヒドロケイ皮酸
- 英語名
- 3-Phenylpropionic acid
- 分子式
- C9H10O2
- 分子量
- 150.17
名称と別名
hydrocinnamic acid3-phenylpropionic acid501-52-0Benzenepropanoic acidDihydrocinnamic acidBenzenepropionic acid3-Phenyl propionic acid3-Phenyl-propionic acidFEMA No. 2889DTXSID20470645Q445IN5CUNSC-9272
名称をさらに表示
3-フェニルプロピオン酸β-フェニルプロピオン酸3-フェニルプロパン酸フェニルプロピオン酸ジヒドロけい皮酸ベンジル酢酸ベンゼンプロピオン酸ベンゼンプロパン酸ヒドロ肉けい酸3-フェニルプロピオニックアシド3-フェニルプロピオン酸(β-〃)3‐フェニルプロピオン酸ヒドロ桂皮酸3-フェニルプロピオン酸, 99%ヒドロけい皮酸HYDROXYCINNAMIC ACIDFEMA 2889hydrocinnamicNSC 9272Hydrocinamic acid
DTXCID0027064CHEBI:28631RefChem:789007207-924-53-Phenylpropanoic acidBenzylacetic acidBETA-PHENYLPROPIONIC ACIDPhenylpropanoic acid
データベース識別子
- CAS
501-52-0- PubChem CID
- 107
- DTXSID
DTXSID2047064- ChEMBL
CHEMBL851- ChEBI
CHEBI:28631- UNII
- 5Q445IN5CU
- EC Number
- 207-924-5
- Nikkaji
- J2.601H
物性
構造計算による物性補完中
- XLogP
- 1.8
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 126
実験および物理化学的性質
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesAngular frequency
FragrancesFragrance Ingredient (3-Phenylpropionic acid) -> IFRA transparency List
LogP
1.84
1.91
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Flavoring AgentsEU Flavoring substances
Solubility
5.9 mg/mL
slightly soluble in water; soluble in oils
moderately soluble (in ethanol)
Boiling Point
280.00 °C. @ 760.00 mm Hg
280 °C
Melting Point45 - 48 °C
Physical Description
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
This chemical does not meet GHS hazard criteria for 95.6% (238 of 249) of all reports.
Not Classified
Aggregated GHS information provided per 249 reports by companies from 8 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzenepropanoic acid
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 21-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33212
3-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 1,202 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS] See Cinnamic aldehyde.
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA8600000
- hs_code
- 29163900
- risk_code
- 36/37/38
- 化審法
- (3)-1751
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Tissue LocationsKidney
Cellular LocationsCytoplasm
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanoic acid: ACTIVE
応用分野
解説3-phenylpropionic acid．C9H10O2(150.18)．C6H5CH2CH2COOH．ヒドロケイ皮酸は，ケイ皮酸を還元するか，プロピルベンゼンやフェニルプロパノールを酸化すると得られる．柱状晶．融点47～48 ℃，沸点280 ℃．d048"1.071．Ka 2.2×10－5(25 ℃)．アルコール類，ベンゼン，クロロホルムなどに可溶．カルボキシペプチダーゼCNの阻害剤として作用する．森北出版「化学辞典（第2版）
天然物の起源Reported found in raspberry, guava fruit, Vitis vinifera L., papaya, strawberry fruit, cinnamon, cassia leaf, cheddar cheese, cocoa, beer, cognac, white wine, red wine, special wine, rose apple, mushroom, cloudberry, Boletus edulis, fresh mango, licorice and labdanum.
使用Used in the compositions for the treatment of blood disorders using α-methylhydrocinnamic acid.Hydrocinnamic acid was used in the synthesis of three medium-chain acyl-Coenzyme A′s i.e. 3-phenylpropionyl-CoA from mixed anhydrides of fatty acids.
一般的な説明Hydrocinnamic acid forms complexes with uranium(VI) and has been investigated in aqueous solution by attenuated total reflection fourier transform infrared spectroscopy. Hydrocinnamic acids are the major rhizospheric compounds with known growth regulatory activity.
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