4-methyloctan-3-one (CED0224168)

Record Information
Version1.0
Creation Date2026-08-25 15:03:06 UTC
Update Date2026-08-25 15:03:06 UTC
Accession NumberCHEM266449
Identification
Common Name4-methyloctan-3-one
ClassSmall Molecule
Description
4-methyloctan-3-one belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C9H18O and an average molecular weight of 142.24 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H18O
Average Molecular Mass142.240 g/mol
Monoisotopic Mass142.136 g/mol
CAS Registry Number6137-15-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H18O/c1-4-6-7-8(3)9(10)5-2/h8H,4-7H2,1-3H3
InChI KeyNXWYGZOSQBYIAH-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
5231.0Log mg/kg[2900:9300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
604Pest AttractantsAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)1.63483
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)65.7826
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)3.19182
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)85.5563
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)112.259
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)21.8756
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)32.9302
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)323.619
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)13.5458
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)102.839
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)21.0971
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)368.927
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)611.428
Click to view 3D structurePeptide deformylaseQ9JN24Escherichia coliPredicted (SEA)13.5458
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)5.2159
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)68.3516
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)10.4318
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)51.614
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)2.10193
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)527.662
Click to view 3D structurePalmitoyltransferase ZDHHC7Q9NXF8HumansPredicted (SEA)4.43741
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)5.2159
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)67.5731
Click to view 3D structurePalmitoyltransferase ZDHHC2Q9UIJ5HumansPredicted (SEA)7.47353
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)93.3412
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available