Benzenepropanoic acid

HCID 107CAS 501-52-0
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Grundinformationen

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
Nikkaji
J2.601H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,8
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
3
Schwere Atome
11

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 · 2 Einträge

1.84

1.91

Food Additives · 2 Einträge

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Food

Physikochemische Eigenschaften

Schmelzpunkt
45 · 45-48 °C (lit.)
Siedepunkt
280 °C · 280 °C (lit.)
Dichte
1.071 g/mL · 1.071 g/mL at 25 °C (lit.)
Dampfdruck
0.356 Pa · 0.356Pa at 25℃
FEMA
2889 · 2889 | 3-PHENYLPROPIONIC ACID
Brechungsindex
1.5408 · 1.5408 (estimate)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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 · 4 Einträge

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

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsKidney
Cellular LocationsCytoplasm

Verwendung und Herstellung

UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification · 6 Einträge

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 · 2 Einträge

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.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group.

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