Standard Compound Records

Database Entry: cq_10718

2D-Structure

3D-Structure

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Basic Information

Name:Ethylmalonic acid
Synonyms:Malonic acid, ethyl- (6CI,7CI,8CI);a- Carboxybutyric acid;1,1-Propanedicarboxylic acid;Ethylmalonic acid;Propanedioic acid ethyl;2-Ethylmalonic acid;601-75-2;Propanedioic acid, ethyl-;alpha-Carboxybutyric acid;2-ethylmalonic acid;2-ethylpropanedioic acid;HMDB00622;;1,1-Propanedicarboxylate;Ethylmalonate;a-Carboxybutyrate;a-Carboxybutyric acid;ethyl-Malonic acid
Molecular Weight:132.11462
Formula:C5H8O4
CAS:601-75-2
Isomeric SMILES:CCC(C(=O)O)C(=O)O
Canonical SMILES:CCC(C(=O)O)C(=O)O
InChI:InChI=1/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
Experimental Water Solubility:712.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:90.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.43 [Predicted by ALOGPS]; 0.5 [Predicted by PubChem via XLOGP]; -0.34 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:303694
PubChem CID:11756
ChemIDplus:
CHEBI:
HMDB:|HMDB00622|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|ethylmalonic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00601 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00622||

HMDB_EXPERIMENTAL_HSQC: HMDB00622||

HMDB_PREDICTED_HNMR: HMDB00622 ||

HMDB_PREDICTED_CNMR: HMDB00622 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O12614,266N_AN_AN_AN_A
2O11613,186N_AN_AN_AN_A
3O1051476N_AN_AN_AN_A
4O951396N_AN_AN_AN_A
5C3171016,14,13,83358.6N_AN_AN_A
6C216917,15,6,72218.1N_AN_AN_A
7C115816,3,4,51110.7N_AN_AN_A
8C414712,10,1744178.0N_AN_AN_A
9C413711,9,1754178.0N_AN_AN_A
10H1111N_AN_A12.35N_AN_AN_A
11H2112N_AN_A12.35N_AN_AN_A
12H8417N_AN_A3.23N_AN_A3.12
13H6316N_AN_A1.83N_AN_A1.82
14H7316N_AN_A1.83N_AN_A1.82
15H3215N_AN_A0.96N_AN_A0.95
16H4215N_AN_A0.96N_AN_A0.95
17H5215N_AN_A0.96N_AN_A0.95

Mass Spectra related

HMDB_MASS_SPEC: HMDB00622||

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 J4
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: