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Human Metabolome Database Version 3.5

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Showing metabocard for Ethyl isopropyl ketone (HMDB05846)

Record Information
Version 3.5
Creation Date 2007-04-12 09:42:09 -0600
Update Date 2013-02-08 17:14:23 -0700
HMDB ID HMDB05846
Secondary Accession Numbers None
Metabolite Identification
Common Name Ethyl isopropyl ketone
Description Isopropyl ethyl ketone (or ethyl isopropyl ketone) is a volatile organic compound. Isopropyl ethyl ketone is an aliphatic ketone used as a reagent in organic chemistry and as a solvent. Isopropyl ethyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886 Link_out, 17314143 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 2-Methyl-3-pentanal
  2. 2-Methyl-3-pentanone
  3. 2-Methylpentan-3-one
  4. 4-Methyl-3-pentanone
  5. Ethyl isopropyl ketone
  6. Iso-C3H7COC2H5
  7. Isopropyl ethyl ketone
Chemical Formula C6H12O
Average Molecular Weight 100.1589
Monoisotopic Molecular Weight 100.088815006
IUPAC Name 2-methylpentan-3-one
Traditional IUPAC Name 2-methyl-3-pentanone
CAS Registry Number 565-69-5
SMILES CCC(=O)C(C)C
InChI Identifier InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3
InChI Key HYTRYEXINDDXJK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aliphatic Acyclic Compounds
Class Carbonyl Compounds
Sub Class Ketones
Other Descriptors
  • N/A
Substituents
  • N/A
Direct Parent Ketones
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point 113.5 °C Not Available
Water Solubility 15.5 mg/mL at 25 °C Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
LogP 1.45 ALOGPS
LogP 2.05 ChemAxon
LogS -0.80 ALOGPS
pKa (strongest basic) -7.4 ChemAxon
Hydrogen Acceptor Count 1 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 17.07 A2 ChemAxon
Rotatable Bond Count 2 ChemAxon
Refractivity 30.02 ChemAxon
Polarizability 12.05 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
1H NMR Spectrum
[1H,13C] 2D NMR Spectrum
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB007633
KNApSAcK ID Not Available
Chemspider ID 10791 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link 2-Methyl-3-pentanone Link_out
NuGOwiki Link HMDB05846 Link_out
Metagene Link HMDB05846 Link_out
METLIN ID Not Available
PubChem Compound 11265 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Download (PDF)
General References Not Available