Standard Compound Records

Database Entry: cq_02089

2D-Structure

3D-Structure

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Basic Information

Name:Ethyl 3-oxobutanoate;Ethyl acetoacetate
Synonyms:Ethyl 3-oxobutanoate;Ethyl acetoacetate;1-Ethoxybutane-1,3-dione;141-97-9;3-Oxobutanoic acid ethyl ester;AI3-00066;Acetoacetic acid, ethyl ester;Acetoctan ethylnaty [Czech];Active acetyl acetate;Active acetylacetate;Butanoic acid, 3-oxo-, ethyl ester;CCRIS 1343;Diacetic ether;EAA;EINECS 205-516-1;ETHYL ACETOACETATE;Ethyl 3-oxobutyrate;Ethyl acetyl acetate;Ethyl acetylacetate;Ethyl acetylacetonate;Ethyl beta-ketobutyrate;Ethylacetacetat [Czech];Ethylester kyseliny acetoctove [Czech];FEMA No. 2415;HSDB 402;NSC 8657;3-oxobutanoic acid ethyl ester;ethyl 3-oxobutanoate;ethyl-acetoacetate;butanoic acid, 3-oxo-ethyl ester
Molecular Weight:130.1418
Formula:C6H10O3
CAS:141-97-9
Isomeric SMILES:CCOC(=O)CC(=O)C
Canonical SMILES:CCOC(=O)CC(=O)C
InChI:InChI=1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
Experimental Water Solubility:1.1E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:58.13 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.25 [CATZ,P & FRIEND,D (1989)]
Predicted LogP(octanol-water):0.19 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03500
PubChem SID:152020
PubChem CID:8868
ChemIDplus:000141979
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|ETHYL-ACETOACETATE|
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
1C2181214,15,7,84451.1N_AN_A50.1
2C414818,13,1166168.0N_AN_A167.5
3C415918,16,1255203.0N_AN_A200.7
4O13714,1999N_AN_AN_AN_A
5O1151488N_AN_AN_AN_A
6C1161015,1,2,32230.3N_AN_A29.9
7O1261577N_AN_AN_AN_A
8C2191313,17,9,103361.0N_AN_A61.2
9C1171119,4,5,61114.1N_AN_A14.2
10H7318N_AN_A3.41N_AN_AN_A
11H8318N_AN_A3.41N_AN_AN_A
12H1116N_AN_A2.09N_AN_AN_A
13H2116N_AN_A2.09N_AN_AN_A
14H3116N_AN_A2.09N_AN_AN_A
15H9419N_AN_A4.12N_AN_AN_A
16H10419N_AN_A4.12N_AN_AN_A
17H4217N_AN_A1.3N_AN_AN_A
18H5217N_AN_A1.3N_AN_AN_A
19H6217N_AN_A1.3N_AN_AN_A

Mass Spectra related

C12N14 Mass data:130.062994187
C13N14 Mass data:136.083123214
C12N15 Mass data:130.062994187
C13N15 Mass data:136.083123214

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: