Basic information
- CAS
108-56-5- Standard SMILES
CCOC(=O)CC(=O)C(=O)OCC- InChIKey
JDXYSCUOABNLIR-UHFFFAOYSA-N- Molecular formula
- C8H12O5
- Average molar mass
- 188.18 g/mol
- Monoisotopic mass
- 188.06847348
Names & identifiers
- Preferred name
- Diethyl oxalacetate
- IUPAC
- diethyl 2-oxobutanedioate
- English name
- Diethyl oxalacetate
- Molecular formula
- C8H12O5
- Molecular weight
- 188.18
Names & synonyms
Diethyl oxalacetatediethyl 2-oxobutanedioateEthyl oxalacetateButanedioic acid, oxo-, diethyl esterDiethyloxalacetate2-oxobutanedioic acid diethyl esterAI3-11632DTXSID60148351UNII-15S56468G7EINECS 203-594-1NSC 68476NSC-68476
Show more names
Diethyl 2-oxosuccinateethyl ethoxalylacetate1,4-diethyl 2-oxobutanedioateOXALACETIC ACID DIETHYL ESTEROxalacetic esterOXALACETATEDIETHYL
2-Oxobutanedioic acid 1,4-diethyl esterETHYL OXALACETATE DIESTER15S56468G7DIETHYL OXALACETATE [MI]Butanedioic acid, oxo-, diethyl ester (9CI)2-OXOBUTANEDIOIC ACID DIETHYL ESTER [MI]Oxaloacetic esterDiethyl oxalacetic acid
Database identifiers
- CAS
108-56-5- PubChem CID
- 66951
- DTXSID
DTXSID60148351- UNII
- 15S56468G7
- EC Number
- 203-594-1
- Nikkaji
- J10.339J
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 209
Experimental & physicochemical properties
Physical DescriptionOily liquid; [Merck Index] Clear colorless to slightly yellow liquid; [TCI America MSDS]
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- Boiling point
- 87 °C · 87 °C / 1mmHg
- Density
- 1.14 · 1.14
- refractive index
- 16.6 · nD16.6 1.45614
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- Water Solubility
- Insoluble in water
- form
- clear liquid
- pka
- 8.01 · 8.01±0.46(Predicted)
- color
- Colorless to Light yellow
- Merck
- 14 · 14,3836
- Dielectric constant
- 6.1 · 6.1(19℃)
- InChI
- InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
- InChIKey
- JDXYSCUOABNLIR-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C(=O)CC(OCC)=O
- CAS DataBase Reference
- 108 · 108-56-5(CAS DataBase Reference)
- FDA UNII
- 15 S56468G7 · 15S56468G7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2917198090 · 2917198090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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
Hazards SummaryMay cause irritation; Harmful by ingestion; [TCI America MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2917198090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesDiethyl Oxalacetate is an allosteric inhibitor of human m-NAD(P)-ME.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
山东玖玥生物科技有限公司15553333686
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上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
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嘉兴市德亿化工有限公司0573-85866609 13325730825 · [email protected]
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湖北万业众诚化学试剂有限责任公司18671296875 · [email protected]
Related reactions
76 records
Compound notes
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