Methyl 3-phenylpropionate (HCID 7643)

Overview

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.

Names & identifiers

Preferred name: Methyl 3-phenylpropionate
IUPAC: methyl 3-phenylpropanoate
English name: 3-Phenylpropionic acid methyl ester
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

Methyl 3-phenylpropionateMethyl 3-phenylpropanoateBenzenepropanoic acid, methyl esterMethyl hydrocinnamate3-Phenylpropanoic acid methyl esterFEMA No. 2741METHYL PHENYLPROPIONATEEINECS 203-092-2UNII-111LC1GI10Dihydromethyl cinnamateFEMA 2741111LC1GI10

Show more names

ASISCHEM D133823-phenylbutanoateMethyl benzenepropanMethyl 3-PhenylpropionMethyl dihydrocinnamate

NSC 10128NSC-10128Methyl (3-phenyI) propanoateAI3-02453DTXSID2059271METHYL 3-PHENYLPROPIONATE [FHFI]Methyl ester of .beta.-Phenylpropionic acidRefChem:157532

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 137

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

SpringerMaterials PropertiesSurface tension

LogP · 2 items

2.32

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.037-1.045

Flavoring AgentsEU Flavoring substances

Physicochemical properties

Melting point: 142 · 142-145 °C
Boiling point: 91 · 91-92 °C4 mm Hg(lit.)
Density: 1.043 g/mL · 1.043 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.502(lit.)
FEMA: 2741 · 2741 | METHYL 3-PHENYLPROPIONATE
FLAVIS Number: 9.746 · 09.746 | Methyl 3-phenylpropionate
Flash point: 212 °F · 212 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless to Pale Yellow
Odor: 100 % · at 100.00 %. honey fruity wine balsam floral
Odor Type: honey
Water Solubility: Soluble in chloroform. Insoluble in water.
JECFA Number: 643 · 643
BRN: 1909591 · 1909591
Cosmetics Ingredients Functions: PERFUMING
InChIKey: RPUSRLKKXPQSGP-UHFFFAOYSA-N
LogP: 2.26 · 2.26
CAS DataBase Reference: 103 · 103-25-3(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 3 · METHYL 3-PHENYLPROPIONATE
EWG's Food Scores: 1 · 1
FDA UNII: 111 LC1GI10 · 111LC1GI10
NIST Chemistry Reference: 3 · 3-Phenylpropanoic acid methyl ester(103-25-3)
EPA Substance Registry System: Benzenepropanoic acid, methyl ester (103-25-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P302+P352-P362+P364
Safety Statements: 24 · 24/25
WGK Germany: 2 · 2
TSCA: TSCA listed
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 3 items

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.

Hazard information

Regulatory Information · 3 items

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

Safety data

wgk: 2
tsca: TSCA listed
hs_code: 29163990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P280-P302+P352-P362+P364

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 3 items

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

Applications · 3 items

DescriptionMethyl 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

UsesMethyl 3-phenylpropionate, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. 3-Phenylpropionic Acid Methyl Ester is an ester derivative of 3-phenylpropionic acid that is sometimes present in fragrance ingredients. It is also used as an application, aromatic intermediate.

Preparation methods

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

Upstream & downstream products

Upstream raw materials

Downstream products

Methyl -chloro-hydroxy benzenepropanoate (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-2-one 3-Phenyl-1-propanol Testosterone phenylpropionate

Suppliers50 total

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]

Additional notes · 1 item

DefinitionChEBI: 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 methyl ester and a member of benzenes. It is functionally related to a 3-phenylpropionic acid.