Standard Compound Records

Database Entry: cq_10511

2D-Structure

3D-Structure

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Basic Information

Name:Diethyl oxalacetate;Diethyl oxaloacetate
Synonyms:Diethyl oxalacetate;Diethyl oxaloacetate;108-56-5;AI3-11632;Butanedioic acid, oxo-, diethyl ester (9CI);EINECS 203-594-1;Ethyl oxalacetate;NSC 68476;Oxalacetic acid, diethyl ester (8CI);2-oxosuccinic acid diethyl ester;diethyl 2-oxobutanedioate;Diethyl sodiooxalacetate;Ethyl Oxalacetic acid;Oxalacetic acid diethyl ester sodium salt;Oxalacetic ester;Sodium diethyl oxobutanedioate;diethyl 2-oxosuccinate
Molecular Weight:188.17788
Formula:C8H12O5
CAS:108-56-5
Isomeric SMILES:CCOC(=O)CC(=O)C(=O)OCC
Canonical SMILES:CCOC(=O)CC(=O)C(=O)OCC
InChI:InChI=1/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:622 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 5.16 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.77 [Predicted by ALOGPS]; 0.8 [Predicted by PubChem via XLOGP]; -0.43 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:209052
PubChem CID:66951
ChemIDplus:000108565
CHEBI:
HMDB:|HMDB01998|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1221525,4,5,61114.1N_AN_AN_A
2C2251822,17,11,123361.0N_AN_AN_A
3O171025,191212N_AN_AN_AN_A
4C4191217,14,2377168.0N_AN_AN_A
5O147191010N_AN_AN_AN_A
6C2231619,20,7,85535.3N_AN_AN_A
7C4201323,15,1866192.0N_AN_AN_A
8O1582099N_AN_AN_AN_A
9C4181120,13,1688161.5N_AN_AN_A
10O136181111N_AN_AN_AN_A
11O16918,241313N_AN_AN_AN_A
12C2241716,21,9,104460.8N_AN_AN_A
13C1211424,1,2,32213.8N_AN_AN_A
14H4222N_AN_A1.3N_AN_AN_A
15H5222N_AN_A1.3N_AN_AN_A
16H6222N_AN_A1.3N_AN_AN_A
17H11525N_AN_A4.12N_AN_AN_A
18H12525N_AN_A4.12N_AN_AN_A
19H7323N_AN_A4.48N_AN_AN_A
20H8323N_AN_A4.48N_AN_AN_A
21H9424N_AN_A4.2N_AN_AN_A
22H10424N_AN_A4.2N_AN_AN_A
23H1121N_AN_A1.3N_AN_AN_A
24H2121N_AN_A1.3N_AN_AN_A
25H3121N_AN_A1.3N_AN_AN_A

Mass Spectra related

C12N14 Mass data:188.068473496
C13N14 Mass data:196.095312198
C12N15 Mass data:188.068473496
C13N15 Mass data:196.095312198

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: