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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46999
CHEMBL46999
Compound Name ACETIC ACID ISOBUTYL ESTER
ChEMBL Synonyms Acetic Acid Isobutyl Ester
Max Phase 0
Trade Names
Molecular Formula C6H12O2

Additional synonyms for CHEMBL46999 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)COC(=O)C
Standard InChI InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
Standard InChI Key GJRQTCIYDGXPES-UHFFFAOYSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL46999. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL46999

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
116.2 116.0837 1.21 3 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.65 1.65 0 8 0.52

Compound Cross References

ChemSpider ChemSpider:GJRQTCIYDGXPES-UHFFFAOYSA-N
PubChem SID: 144208933
Wikipedia Isobutyl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46999



ACToR 110-19-0
ChEBI 50569
eMolecules 510576
EPA CompTox Dashboard DTXSID5026837
FDA SRS 7CR47FO6LF
Human Metabolome Database HMDB31246
IBM Patent System 80A80C8EEB06AF525FECB0FDB898C1E9
Mcule MCULE-4530584087
MolPort MolPort-001-787-808
Nikkaji J1.972K
NMRShiftDB 20097202
PubChem 8038
PubChem: Thomson Pharma 15146494
SureChEMBL SCHEMBL22678
ZINC ZINC00388187

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/GJRQTCIYDGXPES-UHFFFAOYSA-N spacer
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