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Dibutyl Oxalate

PubChem CID: 16306

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Compound Synonyms Dibutyl oxalate, 2050-60-4, Di-n-butyl oxalate, Butyl oxalate, Ethanedioic acid, dibutyl ester, Butyl ethanedioate, Oxalic acid, dibutyl ester, dibutyl ethanedioate, Ethanedioic acid, 1,2-dibutyl ester, Oxalic Acid Dibutyl Ester, Dibutyl ester of oxalic acid, Oxalic acid di-n-butyl ester, S18C168OWC, DTXSID7041916, NSC 8468, NSC-8468, EINECS 218-092-8, AI3-06011, DTXCID5021916, Oxalic acid, dibutyl ester (8CI), Dibutyloxalate, UNII-S18C168OWC, Dinbutyl oxalate, MFCD00009442, Dibutyl oxalate, 99%, Oxalic acid-dibutyl ester, SCHEMBL137155, DIBUTYL OXALATE [INCI], CHEMBL3185643, NSC8468, CHEBI:169625, Ethanedioic acid, 1,2dibutyl ester, Tox21_301389, AKOS009031401, NCGC00255886-01, LS-13877, CAS-2050-60-4, DB-045250, NS00013568, O0077, A814618, Q27288438, 218-092-8, 833-458-2
Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 14.0
Description Constituent of Juglans regia (walnut) and Panax ginseng (ginseng). Oxalic acid dibutyl ester is found in tea and nuts.
Isotope Atom Count 0.0
Molecular Complexity 157.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name dibutyl oxalate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Xlogp 2.3
Superclass Organic acids and derivatives
Subclass Dicarboxylic acids and derivatives
Molecular Formula C10H18O4
Prediction Swissadme 0.0
Inchi Key JKRZOJADNVOXPM-UHFFFAOYSA-N
Fcsp3 0.8
Logs -2.732
Rotatable Bond Count 9.0
State Liquid
Logd 2.027
Synonyms Butyl ethanedioate, Butyl oxalate, Di-n-butyl oxalate, Dibutyl ester of oxalic acid, Dibutyl oxalate, Ethanedioic acid, 1,2-dibutyl ester, Ethanedioic acid, dibutyl ester, Oxalic acid, Oxalic acid di-n-butyl ester, Oxalic acid, dibutyl ester, Oxalic acid, dibutyl ester (8CI), Oxalate dibutyl ester, Di-N-butyl oxalate, Dibutyl ester OF oxalic acid, Oxalic acid di-N-butyl ester, Oxalic acid, dibutyl ester (8ci), Dibutyl oxalic acid
Compound Name Dibutyl Oxalate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 202.121
Formal Charge 0.0
Monoisotopic Mass 202.121
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 202.25
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Esol -1.9678499999999997
Inchi InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3
Smiles CCCCOC(=O)C(=O)OCCCC
Nring 0.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Dicarboxylic acids and derivatives