Standard Compound Records

Database Entry: cq_10695

2D-Structure

3D-Structure

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Basic Information

Name:(Ethoxycarbonyl)acetic acid
Synonyms:Malonic acid, ethyl ester;Malonic acid, monoethyl ester;(Ethoxycarbonyl)acetic acid;3-Ethoxy-3-oxopropanoic acid;Ethyl hydrogen malonate;Ethyl malonate;Monoethyl hydrogen malonate;Monoethyl malonate;Ethyl Malonate;Propanedioic acid, monoethyl ester;1071-46-1;EINECS 213-992-7;3-ethoxy-3-oxo-propanoic acid;HMDB00576;;Monoethyl malonic acid;(Ethoxycarbonyl)acetate;3-Ethoxy-3-oxopropanoate;Malonic acid ethyl ester;Malonic acid monoethyl ester
Molecular Weight:132.11462
Formula:C5H8O4
CAS:1071-46-1
Isomeric SMILES:CCOC(=O)CC(=O)O
Canonical SMILES:CCOC(=O)CC(=O)O
InChI:InChI=1/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
Experimental Water Solubility:
Predicted Water Solubility:130 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.01 [Predicted by ALOGPS]; 0.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:212794
PubChem CID:70615
ChemIDplus:001071461
CHEBI:
HMDB:|HMDB00576|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|monoethyl_malonate|

NMR related

MMCD Experimental_NMR: expnmr_00602 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00576||

HMDB_EXPERIMENTAL_HSQC: HMDB00576||

HMDB_PREDICTED_HNMR: HMDB00576 ||

HMDB_PREDICTED_CNMR: HMDB00576 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O12817,1499N_AN_AN_AN_A
2O11713,166N_AN_AN_AN_A
3O1061488N_AN_AN_AN_A
4O951376N_AN_AN_AN_A
5C2171312,15,7,82261.0N_AN_AN_A
6C2161214,13,5,63343.0N_AN_AN_A
7C1151117,2,3,41114.1N_AN_AN_A
8C4141012,10,1655168.0N_AN_AN_A
9C413911,9,1644171.5N_AN_AN_A
10H1111N_AN_A12.35N_AN_AN_A
11H7417N_AN_A4.12N_AN_AN_A
12H8417N_AN_A4.12N_AN_AN_A
13H5316N_AN_A3.19N_AN_AN_A
14H6316N_AN_A3.19N_AN_AN_A
15H2215N_AN_A1.3N_AN_AN_A
16H3215N_AN_A1.3N_AN_AN_A
17H4215N_AN_A1.3N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00576||

C12N14 Mass data:132.042258745
C13N14 Mass data:137.059032934
C12N15 Mass data:132.042258745
C13N15 Mass data:137.059032934

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 J7
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: