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Ethyl 3-(3-oxopropyl)benzoate, also known as Ethyl benzoylacetate, is an organic compound with the chemical formula C14H16O3. It is a colorless liquid characterized by a fruity odor. This ester is formed from the reaction between benzoic acid and 3-oxopropyl alcohol, and is recognized for its relative stability and low toxicity, which makes it suitable for a variety of applications.

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  • 114837-81-9 Structure
  • Basic information

    1. Product Name: ethyl 3-(3-oxopropyl)benzoate
    2. Synonyms: ethyl 3-(3-oxopropyl)benzoate;Benzoic acid, 3-(3-oxopropyl)-, ethyl ester
    3. CAS NO:114837-81-9
    4. Molecular Formula: C12H14O3
    5. Molecular Weight: 206.24
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 114837-81-9.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 313.374°C at 760 mmHg
    3. Flash Point: 136.232°C
    4. Appearance: /
    5. Density: 1.083g/cm3
    6. Vapor Pressure: 0mmHg at 25°C
    7. Refractive Index: 1.511
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: ethyl 3-(3-oxopropyl)benzoate(CAS DataBase Reference)
    11. NIST Chemistry Reference: ethyl 3-(3-oxopropyl)benzoate(114837-81-9)
    12. EPA Substance Registry System: ethyl 3-(3-oxopropyl)benzoate(114837-81-9)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 114837-81-9(Hazardous Substances Data)

114837-81-9 Usage

Uses

Used in Flavoring Agents:
Ethyl 3-(3-oxopropyl)benzoate is used as a flavoring agent in the food and beverage industry, where it imparts a fruity aroma and taste to products, enhancing their sensory appeal.
Used in Pharmaceutical Synthesis:
In the pharmaceutical industry, ethyl 3-(3-oxopropyl)benzoate is utilized as a key intermediate in the synthesis of various drugs, contributing to the development of new medicinal compounds.
Used in Perfumery:
Ethyl 3-(3-oxopropyl)benzoate is also employed in the perfume industry, where its fruity scent is incorporated into fragrances to provide a pleasant and distinctive olfactory profile.
It is important to handle ethyl 3-(3-oxopropyl)benzoate with care and follow proper safety protocols during its use in these applications to ensure the safety of both the product and the individuals involved in its production and application.

Check Digit Verification of cas no

The CAS Registry Mumber 114837-81-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,1,4,8,3 and 7 respectively; the second part has 2 digits, 8 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 114837-81:
(8*1)+(7*1)+(6*4)+(5*8)+(4*3)+(3*7)+(2*8)+(1*1)=129
129 % 10 = 9
So 114837-81-9 is a valid CAS Registry Number.
InChI:InChI=1/C12H14O3/c1-2-15-12(14)11-7-3-5-10(9-11)6-4-8-13/h3,5,7-9H,2,4,6H2,1H3

114837-81-9SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name Ethyl 3-(3-oxopropyl)benzoate

1.2 Other means of identification

Product number -
Other names -

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:114837-81-9 SDS

114837-81-9Relevant articles and documents

Switchable Site-Selective Catalytic Carboxylation of Allylic Alcohols with CO2

van Gemmeren, Manuel,B?rjesson, Marino,Tortajada, Andreu,Sun, Shang-Zheng,Okura, Keisho,Martin, Ruben

supporting information, p. 6558 - 6562 (2017/05/29)

A switchable site-selective catalytic carboxylation of allylic alcohols has been developed in which CO2 is used with dual roles, both facilitating C?OH cleavage and as a C1 source. This protocol is characterized by its mild reaction conditions, absence of stoichiometric amounts of organometallic reagents, broad scope, and exquisite regiodivergency which can be modulated by the type of ligand employed.

Ligand-controlled regiodivergent Ni-catalyzed reductive carboxylation of allyl esters with CO2

Moragas, Toni,Cornella, Josep,Martin, Ruben

supporting information, p. 17702 - 17705 (2015/02/19)

A novel Ni-catalyzed regiodivergent reductive carboxylation of allyl esters with CO2 has been developed. This mild, user-friendly, and operationally simple method is characterized by an exquisite selectivity profile that is dictated by the ligand backbone.

Symmetrie macrocycles by a prins dimerization and macrocyclization strategy

Gesinski, Michael R.,Tadpetch, Kwanruthai,Rychnovsky, Scott D.

supporting information; experimental part, p. 5342 - 5345 (2010/02/28)

A tandem dimerization/macrocyclization reaction utilizing the Prins cyclization has been developed. This reaction develops molecular complexity through the formation of highly substituted dimeric tetrahydropyran macrocycles. Mild conditions utilizing rhen

6-Membered heterocyclic compound and use thereof

-

Page/Page column 216, (2008/06/13)

A compound represented by the general formula (I) or a salt thereof: [T represents oxygen atom and the like; V represents CH2 and the like; RO1 to RO4 represent hydrogen atom and the like; A represents a linear alkylene group or linear alkenylene group having 2 to 8 carbon atoms and the like; D represents carboxyl group and the like; X represents ethylene group, trimethylene group and the like; E represents —CH(OH)— group and the like; and W represent —U1—(RW1)(RW2)—U2—U3 group (U1 represents a single bond, an alkylene group having 1 to 4 carbon atoms and the like; RW1 and RW2 represent hydrogen atom and the like; U2 represents a single bond, an alkylene group having 1 to 4 carbon atoms and the like; and U3 represent an alkyl group having 1 to 8 carbon atoms and the like), or a residue of a carbon ring or heterocyclic compound], which can be utilized as an active ingredient of medicaments effective for prophylactic and/or therapeutic treatment of skeletal diseases such as osteoporosis and fracture, glaucoma, ulcerative colitis and the like.

Nickel-Catalyzed Arylation of Acrolein Diethyl Acetal: A Substitute to the 1,4-Addition of Arylhalides to Acrolein

Condon,Dupre,Nedelec

, p. 4701 - 4703 (2007/10/03)

(Equation presented) In the presence of catalytic amount of NIBr 2 as catalyst precursor, organic halides are reductively coupled at 70°C with acrolein diethyl acetal to give (Z)- and (E)-enolethers by allylic deplacement of an alkoxy group. Subsequent hydrolysis affords β-arylated aldehydes.

Synthesis and biological activity of new 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) synthase inhibitors: 2-oxetanones with a side chain mimicking the folded structure of 1233A.

Hashizume,Ito,Yamada,Nagashima,Kanao,Tomoda,Sunazuka,Kumagai,Omura

, p. 512 - 520 (2007/10/02)

To mimic the folded side chain conformation of 1233A (1), which is a 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) synthase inhibitor, 1233A analogs with aromatic rings in the side chain were synthesized. The 2-oxetanone moiety was kept intact. Among 1233A and its synthetic analogs, trans-3-hydroxymethyl-4-[2-(7-methoxycarbonyl-1-naphthyl)ethyl]-2-oxe tanone (23) showed the highest HMG-CoA synthase inhibitory activity in vitro. The structure-activity relationship at the side chain is discussed.

Preparation of Functionalized trans-Perhydroindans from Substituted Benzoic Acids: Reductive Alkylation-Halolactonization-Free Radical Cyclization

Chuang, Che-Ping,Gallucci, Judith C.,Hart, David J.

, p. 3210 - 3218 (2007/10/02)

Reductive alkylation of m-toluic acid (7), m-anisic acid (8), benzoic acid (9), and 2,3-dimethylbenzoic acid (31) with selected alkyl halides followed by iodolactonization and side-chain modification gave free radical precursors 13, 14, 19, 27, and 34.Tre

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