Standard Compound Records

Database Entry: cq_10820

2D-Structure

3D-Structure

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Basic Information

Name:Monomethyl glutaric acid
Synonyms:Glutaric acid, methyl ester (6CI,7CI) ;Glutaric acid, monomethyl ester (8CI) ;4-(Methoxycarbonyl)butyric acid;4- Carboxybutanoic acid methyl ester;4- Methoxycarbonylbutanoic acid;5-Methoxy- 5-oxopentanoic acid;Glutaric acid methyl half ester;Glutaric acid monomethylester;Glutaric acid, monomethyl ester;Methyl glutarate;Methyl glutarate,mono;Methyl hydrogen glutarate;Monomethyl ester of glutaric acid;Monomethyl glutarate;Pentanedioic acid, monomethyl ester;mono-methyl glutarate;2-Methyleneglutarate;5-methoxy-5-oxopentanoic acid (ACD/Name 4.0);Methyl glutarate (VAN);5-methoxy-5-oxo-pentanoic acid;Monomethyl glutaric acid;1501-27-5;4-Methoxycarbonylbutanoic acid;EINECS 216-116-1;NSC 93807;PENTANEDIOIC ACID, MONOMETHYL ESTER;HMDB00858;;4-(Methoxycarbonyl)butyrate;4-Carboxybutanoic acid methyl ester;4-Methoxycarbonylbutanoate;5-Methoxy-5-oxopentanoate;5-Methoxy-5-oxopentanoic acid;Glutaric acid methyl ester;Glutaric acid monomethyl ester;Monomethyl ester of glutarate;Pentanedioic acid monomethyl ester
Molecular Weight:146.1412
Formula:C6H10O4
CAS:1501-27-5
Isomeric SMILES:COC(=O)CCCC(=O)O
Canonical SMILES:COC(=O)CCCC(=O)O
InChI:InChI=1/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
Experimental Water Solubility:
Predicted Water Solubility:56.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.20 [Predicted by ALOGPS]; 0 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:216150
PubChem CID:73917
ChemIDplus:001501275
CHEBI:
HMDB:|HMDB00858|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|mono_methyl_glutarate|

NMR related

MMCD Experimental_NMR: expnmr_00603 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00858||

HMDB_EXPERIMENTAL_HSQC: HMDB00858||

HMDB_PREDICTED_HNMR: HMDB00858 ||

HMDB_PREDICTED_CNMR: HMDB00858 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O14917,161010N_AN_AN_AN_A
2O13815,177N_AN_AN_AN_A
3O1271699N_AN_AN_AN_A
4O1161587N_AN_AN_AN_A
5C2201519,18,9,102219.7N_AN_AN_A
6C2191420,16,7,84433.0N_AN_AN_A
7C2181320,15,5,63335.5N_AN_AN_A
8C1171214,2,3,41151.9N_AN_AN_A
9C4161114,12,1966173.0N_AN_AN_A
10C4151013,11,1855177.5N_AN_AN_A
11H1113N_AN_A12.35N_AN_AN_A
12H9520N_AN_A1.95N_AN_AN_A
13H10520N_AN_A1.95N_AN_AN_A
14H7419N_AN_A2.25N_AN_AN_A
15H8419N_AN_A2.25N_AN_AN_A
16H5318N_AN_A2.23N_AN_AN_A
17H6318N_AN_A2.23N_AN_AN_A
18H2217N_AN_A3.67N_AN_AN_A
19H3217N_AN_A3.67N_AN_AN_A
20H4217N_AN_A3.67N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00858||

C12N14 Mass data:146.057908809
C13N14 Mass data:152.078037836
C12N15 Mass data:146.057908809
C13N15 Mass data:152.078037836

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 B6
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: