Basic information
- CAS
13246-52-1- Standard SMILES
CCOC(=O)C(=O)CC(=O)CC- InChIKey
JGFBKJBAYISHAG-UHFFFAOYSA-N- Molecular formula
- C8H12O4
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.07355886
Overview
Ethyl 2,4-dioxohexanoate is a 3-acylpyruvic acid.
Names & identifiers
- Preferred name
- Ethyl-2,4-dioxohexanoate
- IUPAC
- ethyl 2,4-dioxohexanoate
- English name
- Ethyl propionyl pyruvate
- Molecular formula
- C8H12O4
- Molecular weight
- 172.18
Names & synonyms
Ethyl 2,4-dioxohexanoate13246-52-1Hexanoic acid, 2,4-dioxo-, ethyl esterEthyl beta-propionylpyruvateethyl-2,4-dioxohexanoateEthyl 2,4-diketocaproate2,4-Dioxohexanoic acid, ethyl esterFEMA No. 3278EINECS 236-228-49064NS087DDTXSID7065382ETHYL .BETA.-PROPIONYLPYRUVATE
Show more names
AKOS MSC-02532,4-dioxohexanoateETHYL PROPIONYL PYRUVATE USP/EP/BP2-Oxopentanoic propionic anhydride2,4-Dioxo-hexanoic acid ethyl esterethyl propionyl pyruvate，ethyl 2，4-dioxo hexanoate
ETHYL-2,4-DIOXOHEXANOATE [FHFI]RefChem:596518DTXCID7034096236-228-4Ethyl propionyl pyruvateMFCD032654502,4-dioxohexanoic acid ethyl esterEthyl propionylpyruvate
Database identifiers
- CAS
13246-52-1- PubChem CID
- 61590
- DTXSID
DTXSID7065382
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 195
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.103-1.109
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
100.00 to 105.00 °C. @ 6.00 mm Hg
100-105 °C (6 mm Hg)
Refractive Index1.477-1.482
Physicochemical properties
- Boiling point
- 128 · 128-129 °C(Press: 11 Torr)
- Density
- 1.087 g/ml · 1.087g/ml
- FEMA
- 3278 · 3278 | ETHYL 2,4-DIOXOHEXANOATE
- FLAVIS Number
- 9.514 · 09.514 | Ethyl 2,4-dioxohexanoate
- storage temp.
- 2 · 2-8°C
- pka
- 6.75 · 6.75±0.46(Predicted)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, 2,4-dioxo-, ethyl ester
Hexanoic acid, 2,4-dioxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHexanoic acid, 2,4-dioxo-, ethyl ester: ACTIVE
Applications
UsesIt is used as a food flavoring. Ethyl propionylpyruvate is also an intermediate in the synthesis of the acaricide pyridaben.
Preparation methods
PreparationFrom methyl ethyl ketone and ethyl oxalate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
24 records
Compound notes
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