Methyl-3-phenylpropionat

Methyl 3-phenylpropionate

HCID 7643CAS 103-25-3
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Grundinformationen

Standard-SMILES
COC(=O)CCc1ccccc1
InChIKey
RPUSRLKKXPQSGP-UHFFFAOYSA-N
Summenformel
C10H12O2
Durchschnittliche Molmasse
164,2 g/mol
Monoisotopische Masse
164,08372962

Überblick

Methyl 3-phenylpropanoate is a methyl ester resulting from the formal condensation of the carboxy group of 3-phenylpropionic acid with methanol. It has a role as a volatile oil component, a flavouring agent and a human metabolite. It is a member of benzenes and a methyl ester. It is functionally related to a 3-phenylpropionic acid.

Namen und Bezeichner

Bevorzugter Name
Methyl 3-phenylpropionate
IUPAC
methyl 3-phenylpropanoate
Lokaler Name
Methyl-3-phenylpropionat
Englischer Name
3-Phenylpropionic acid methyl ester
Summenformel
C10H12O2
Molmasse
164.2

Namen und Synonyme

Methyl 3-phenylpropionateMethyl 3-phenylpropanoateBenzenepropanoic acid, methyl esterMethyl hydrocinnamate3-Phenylpropanoic acid methyl esterFEMA No. 2741METHYL PHENYLPROPIONATEEINECS 203-092-2UNII-111LC1GI10Dihydromethyl cinnamateFEMA 2741111LC1GI10
Weitere Namen anzeigen
ASISCHEM D133823-phenylbutanoateMethyl benzenepropanMethyl 3-PhenylpropionMethyl dihydrocinnamate
NSC 10128NSC-10128Methyl (3-phenyI) propanoateAI3-02453DTXSID2059271METHYL 3-PHENYLPROPIONATE [FHFI]Methyl ester of .beta.-Phenylpropionic acidRefChem:157532

Datenbank-Bezeichner

CAS
103-25-3
PubChem CID
7643
DTXSID
DTXSID2059271
ChEMBL
CHEMBL2252087
ChEBI
CHEBI:89875
UNII
111LC1GI10
EC Number
203-092-2
Nikkaji
J45.126F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,3
Polarare Oberfläche (TPSA)
26,3 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
4
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesSurface tension
LogP · 2 Einträge

2.32

2.32

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.037-1.045
Flavoring AgentsEU Flavoring substances

Physikochemische Eigenschaften

Schmelzpunkt
142 · 142-145 °C
Siedepunkt
91 · 91-92 °C4 mm Hg(lit.)
Dichte
1.043 g/mL · 1.043 g/mL at 25 °C(lit.)
Brechungsindex
20 · n20/D 1.502(lit.)
FEMA
2741 · 2741 | METHYL 3-PHENYLPROPIONATE
Flammpunkt
212 °F · 212 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 99.6% (235 of 236) of all reports.

Not Classified

Aggregated GHS information provided per 236 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzenepropanoic acid, methyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzenepropanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk
2
tsca
TSCA listed
hs_code
29163990
safety_code
24/25

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Use Classification · 3 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzenepropanoic acid, methyl ester: ACTIVE

Anwendungen

BeschreibungMethyl 3-phenylpropionate has a strong floral-fruity odor. May be prepared by reduction of methyl cinnamate in methanol solution with hydrogen and Ni under pressure.

OccurrenceReported found in tabasco peppers, grapes, rhubarb, soursop and basil

Darstellung

synthetischeBy reduction of methyl cinnamate in methanol solution with hydrogen and Ni under pressure

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

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]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]

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