5-Methylheptan-3-ol (CED0190644)

Record Information
Version1.0
Creation Date2026-04-04 22:17:16 UTC
Update Date2026-08-24 18:03:05 UTC
Accession NumberCHEM083441
Identification
Common Name5-Methylheptan-3-ol
ClassSmall Molecule
Description
5-Methylheptan-3-ol is an organic compound with the formula C8H18O and an average molecular weight of 130.23 g/mol. 5-Methylheptan-3-ol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This substance has been identified in two recorded sources, specifically within household cleaning and consumer products, including other smoking requisites and non electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H18O
Average Molecular Mass130.230 g/mol
Monoisotopic Mass130.136 g/mol
CAS Registry Number18720-65-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3
InChI KeySECKOSOTZOBWEI-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
2471.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
604Pest AttractantsAgriculture & land managementNot Available
641Foam DyeingTextiles, leather & furnishingsNot 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)23.0434
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)670.204
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)2.64687
Click to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)1243.17
Click to view 3D structureBeta-1 adrenergic receptorP18090Rattus norvegicusPredicted (SEA)1497.74
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)1326.94
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)29.2713
Click to view 3D structureBeta-2 adrenergic receptorP10608Rattus norvegicusPredicted (SEA)1071.28
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)7063.65
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)7083.19
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)2348.56
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)6878.06
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)29.7384
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)7114.8
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)358.029
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)7516.58
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)7559.0
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)1666.36
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)6237.9
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7557.99
Click to view 3D structureAminopeptidase BO09175Rattus norvegicusPredicted (SEA)819.752
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)6847.93
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)3891.68
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)1175.21
Click to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)5362.49
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available