Ethyl 3-oxovalerate

HCID 78656CAS 4949-44-4
Substructure searchFind similar structures

Basic information

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 properties

XLogP
0.7
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
10

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Chemistry & industry

Applications · 4 items

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

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]
河南赢创生物科技有限公司16650615803 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Related reactions

186 records
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Linked notes

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