Ethyl 3-phenylpropionate

HCID 16237CAS 2021-28-5

Basic information

Standard SMILES
CCOC(=O)CCc1ccccc1
InChIKey
JAGZUIGGHGTFHO-UHFFFAOYSA-N
Molecular formula
C11H14O2
Average molar mass
178.23 g/mol
Monoisotopic mass
178.09937969

Overview

Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)

Names & identifiers

Preferred name
Ethyl 3-phenylpropionate
IUPAC
ethyl 3-phenylpropanoate
English name
Ethyl 3-phenylpropionate
Molecular formula
C11H14O2
Molecular weight
178.23

Names & synonyms

Ethyl 3-phenylpropionateEthyl 3-phenylpropanoate2021-28-5Ethyl hydrocinnamateBenzenepropanoic acid, ethyl ester3-Phenylpropionic Acid Ethyl EsterHydrocinnamic acid, ethyl esterETHYL BENZENEPROPANOATEEthylhydrocinnamoateEthylphenyl propanoateFEMA No. 2455DTXSID9047095
Show more names
ETHYL DIHYDROCINNAMATEFEMA 24553-Ethyl phenylpropionate3- benzenepropanoateethylphenylpropionate3-phenylpentanoateRARECHEM AL BI 0160
58E9Z9V64DNSC-126040UNII-58E9Z9V64DEINECS 217-966-6ethyl beta-phenylpropionateNSC 126040AI3-11591DTXCID7027095

Database identifiers

CAS
2021-28-5
PubChem CID
16237
DTXSID
DTXSID9047095
ChEMBL
CHEMBL2252095
ChEBI
CHEBI:173833
UNII
58E9Z9V64D
EC Number
217-966-6
Nikkaji
J136.534G

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
13

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (Ethyl 3-phenylpropionate) -> IFRA transparency List
LogP · 2 items

2.73

2.73

Food Additives · 2 items

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Food

Density1.009-1.017
Flavoring AgentsEU Flavoring substances

Physicochemical properties

Melting point
122 · 122-124 °C
Boiling point
247 · 247-248 °C(lit.)
Density
1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.494(lit.)
FEMA
2455 · 2455 | ETHYL 3-PHENYLPROPIONATE
FLAVIS Number
9.747 · 09.747 | Ethyl 3-phenylpropionate

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 98.6% (146 of 148) of all reports.

Not Classified

Aggregated GHS information provided per 148 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Benzenepropanoic acid, ethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

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

Fire HazardsThe flash point of this chemical has not been determined. but it is probably combustible. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile · 1 item

ETHYL PHENYLPROPIONATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesNot Classified

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide, foam or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

PPE
Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk
3
tsca
TSCA listed
hs_code
29163900
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

Use Classification · 4 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzenepropanoic acid, ethyl ester: ACTIVE
Applications · 3 items

OccurrenceReported found in rum, passion fruit, plum brandy, caja fruit (Spondias lutea L.) and checkur (Alpinia sessilis).

UsesEthyl 3-phenylpropionate is used as an active pharmaceutical ingredient intermediate. It is also used in the synthesis of pyrimidine based inhibitors of cyclin-dependant kinases.

General DescriptionClear colorless liquid.

Preparation methods

PreparationBy hydrogenation of the corresponding ethyl cinnamate in the presence of nickel in alcohol solution.

Suppliers50 total

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Additional notes

DefinitionChEBI: Ethyl 3-phenylpropanoate is a fatty acid ester.

Related reactions

30 records

Linked notes

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