3-Phenylpropionsure
Benzenepropanoic acid
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Grundinformationen
- CAS
501-52-0- Standard-SMILES
O=C(O)CCc1ccccc1- InChIKey
XMIIGOLPHOKFCH-UHFFFAOYSA-N- Summenformel
- C9H10O2
- Durchschnittliche Molmasse
- 150,17 g/mol
- Monoisotopische Masse
- 150,06807956
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Benzenepropanoic acid
- IUPAC
- 3-phenylpropanoic acid
- Lokaler Name
- 3-Phenylpropionsure
- Englischer Name
- 3-Phenylpropionic acid
- Summenformel
- C9H10O2
- Molmasse
- 150.17
Namen und Synonyme
hydrocinnamic acid3-phenylpropionic acid501-52-0Benzenepropanoic acidDihydrocinnamic acidBenzenepropionic acid3-Phenyl propionic acid3-Phenyl-propionic acidFEMA No. 2889DTXSID20470645Q445IN5CUNSC-9272
Weitere Namen anzeigen
HYDROXYCINNAMIC ACIDFEMA 2889hydrocinnamicNSC 9272Hydrocinamic acid
DTXCID0027064CHEBI:28631RefChem:789007207-924-53-Phenylpropanoic acidBenzylacetic acidBETA-PHENYLPROPIONIC ACIDPhenylpropanoic acid
Datenbank-Bezeichner
- CAS
501-52-0- PubChem CID
- 107
- DTXSID
DTXSID2047064- ChEMBL
CHEMBL851- ChEBI
CHEBI:28631- UNII
- 5Q445IN5CU
- EC Number
- 207-924-5
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 126
Experimentelle und physikochemische Eigenschaften
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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
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
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- RTECS-Nr.
- DA8600000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsKidney
Cellular LocationsCytoplasm
Verwendung und Herstellung
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
Anwendungen
OccurrenceReported 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.
VerwendenUsed 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.
Darstellung
synthetischeBy reduction of cinnamic acid using sodium amalgam.
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