Basic information
- CAS
4761-26-6- Standard SMILES
CCOC(=O)C(CCC(C)=O)C(=O)OCC- InChIKey
ALUWYSWCNMTCSN-UHFFFAOYSA-N- Molecular formula
- C11H18O5
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.11542367
Names & identifiers
- Preferred name
- 1,3-Diethyl 2-(3-oxobutyl)propanedioate
- IUPAC
- diethyl 2-(3-oxobutyl)propanedioate
- English name
- Ethyl 2-Carbethoxy-5-ketohexanoate
- Molecular formula
- C11H18O5
- Molecular weight
- 230.26
Names & synonyms
1,3-Diethyl 2-(3-oxobutyl)propanedioateRefChem:414355973-818-74761-26-6Ethyl 2-Carbethoxy-5-ketohexanoatediethyl (3-oxobutyl)malonatediethyl 2-(3-oxobutyl)malonatediethyl 2-(3-oxobutyl)propanedioateEthyl 2- Carbethoxy- 5- ketohexanoateDiethyl 3-oxobutylmalonateSCHEMBL10843170DTXSID00291471
Show more names
Propanedioic acid, 2-(3-oxobutyl)-, 1,3-diethyl ester
Diethyl (3-oxobutyl)propanedioateNSC75766NSC-75766Ethyl 2-ethoxycarbonyl-5-oxohexanoateAKOS027322482DB-254672diethyl 2-(3-oxidanylidenebutyl)propanedioatepropanedioic acid, (3-oxobutyl)-, diethyl ester
Database identifiers
- CAS
4761-26-6- PubChem CID
- 253183
- DTXSID
DTXSID00291471- EC Number
- 973-818-7
- Nikkaji
- J663.227K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Boiling point
- 154 · 154-158 °C(Press: 10 Torr)
- Density
- 1.0695 g/cm3 · 1.0695 g/cm3
- solubility
- DCM
- pka
- 12.46 · 12.46±0.59(Predicted)
- form
- Oil
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 2-Carbethoxy-5-ketohexanoate is an intermediate in the synthesis of γ-Hydroxy Phenylbutazone (H940070), a metabolite of Kebuzone (K155300), an antirheumatic agent.
Suppliers14 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
上海青航化工有限公司021-50840321, 18601625411 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
浙江泽天精细化工有限公司18957127338 · [email protected]
浙江泽天精细化工有限公司0571-87682782 18957127338 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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