Ethyl 3-oxovalerate
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Basic information
- CAS
4949-44-4- Standard SMILES
CCOC(=O)CC(=O)CC- InChIKey
UDRCONFHWYGWFI-UHFFFAOYSA-N- Molecular formula
- C7H12O3
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.07864424
Names & identifiers
- Preferred name
- Ethyl 3-oxovalerate
- IUPAC
- ethyl 3-oxopentanoate
- English name
- Ethyl propionylacetate
- Molecular formula
- C7H12O3
- Molecular weight
- 144.17
Names & synonyms
Ethyl 3-oxopentanoateEthyl 3-oxovaleratePentanoic acid, 3-oxo-, ethyl esterEINECS 225-593-5AI3-30964UDRCONFHWYGWFI-UHFFFAOYSA-DTXSID20197800NSC 7251NSC 78662RefChem:595072DTXCID40120291225-593-5
Show more names
Ethyl Propioacetatethyl 3-ketopentanoateEthyl3-Oxovalerate>Ethyl 3-oxo-n-valerate
InChI=1/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3Ethyl propionylacetate4949-44-43-Oxopentanoic acid ethyl esterEthyl 3-oxo-n-valerate3-Oxovaleric Acid Ethyl EsterEthyl PropanoylacetateMFCD00009317
Database identifiers
- CAS
4949-44-4- PubChem CID
- 78656
- DTXSID
DTXSID20197800- UNII
- P45XZ5RD8B
- EC Number
- 225-593-5
- Nikkaji
- J132.345H
Properties
Computed structural propertiesFilling in
- XLogP
- 0.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 98 °C · 98 °C
- Boiling point
- 83 · 83-84 °C/12 mmHg (lit.)
- Density
- 1.012 g/mL · 1.012 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.422(lit.)
- Flash point
- 172 °F · 172 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Miscible with glacial acetic acid.
- form
- Liquid
- pka
- 10.58 · 10.58±0.46(Predicted)
- color
- Clear colorless to pale yellow
- Specific Gravity
- 1.01 · 1.01
- BRN
- 970270 · 970270
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- T
- hs_code
- 29183000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H335-H227-H315-H319
- Precautionary statements
- P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesEthyl propionylacetate acts as a precursor used in the preparation of 1-ethyl- and 1-n-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid bearing one or two substituents on the benzene ring. Further, it is used to prepare 3-propionyl-2H-cyclohepta[b]furan-2-one.
UsesEthyl propionylacetate has been used in the synthesis of 1-ethyl- and 1-n-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid bearing one or two substituents on the benzene ring.
UsesAn intermediate of Rosuvastatin.
General DescriptionEthyl propionylacetate reacts with tropolone p-toluenesulfonate in the presence of sodium ethoxide to give 3-propionyl-2H-cyclohepta[b]furan-2-one.
Upstream & downstream products
Upstream raw materials
Related reactions
186 records
Compound notes
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