2-HEPTANONE (CED0005021)

Record Information
Version1.0
Creation Date2016-05-19 02:07:58 UTC
Update Date2026-04-16 21:18:11 UTC
Accession NumberCHEM005916
Identification
Common Name2-HEPTANONE
ClassSmall Molecule
Description
2-HEPTANONE is an organic oxygen compound with the formula C7H14O and an average molecular weight of 114.19 g/mol. 2-HEPTANONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, this substance is utilized as a solvent, a fragrance, and as a nutrient and flavouring agent. The compound is present in polyethylene terephthalate and is found in or released from 42 recorded sources. These sources include building and construction materials such as ladders, as well as drinking water and water supply systems. It is also detected in indoor air via air, dust, and atmospheric transport. Within the category of food, food processing, and cookware, it is associated with food preservation, the preparation of malt, fermentation processes for beer, brew kettles, and food contact materials. Household cleaning and consumer products containing the compound include bleaching agents, perfumes within soaps and detergents, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites. Additionally, it is found in electrical and electronic equipment, including antennas, adjustable resistors, auxiliary devices, coils, and conductors or conductive bodies characterised by the conductive materials. Exposure to 2-HEPTANONE can occur through oral, inhalation, and touch routes.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
ButylacetoneChEBI
Methyl N-amyl ketoneChEBI
Methyl pentyl ketoneChEBI
N-Amyl methyl ketoneChEBI
N-Pentyl methyl ketoneChEBI
Heptan-2-oneKegg
Methyl-N-amyl ketoneMeSH
1-MethylhexanalHMDB
2-OxoheptaneHMDB
Amyl methyl ketoneHMDB
Methyl amyl ketoneHMDB
Methyl N-pentyl ketoneHMDB
Pentyl methyl ketoneHMDB
2-HeptanoneChEBI
Chemical FormulaC7H14O
Average Molecular Mass114.186 g/mol
Monoisotopic Mass114.104 g/mol
CAS Registry Number110-43-0
IUPAC Nameheptan-2-one
Traditional Name2-heptanone
SMILESCCCCCC(C)=O
InChI IdentifierInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChI KeyCATSNJVOTSVZJV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Properties
PropertyValueSource
Water Solubility2.26 g/LALOGPS
logP1.92ALOGPS
logP2.14ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.62 m³·mol⁻¹ChemAxon
Polarizability14.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-052f-9000000000-91b562632b96c4162a98Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-052f-9000000000-67e38b971af9b3c9eab2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-9000000000-91a94dcd78168a9329ddNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-052f-9000000000-91b562632b96c4162a98Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-052f-9000000000-67e38b971af9b3c9eab2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-9000000000-91a94dcd78168a9329ddNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-9000000000-bce74b4c35b3b9e36244Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-9000000000-340ccee799fd50ab5a33Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-9000000000-0fd345f1dea8cedcab42Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-f99f3bb1427948d03185Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052f-9000000000-97b7fddf959ef5d3b440Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052f-9000000000-67e38b971af9b3c9eab2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-91a94dcd78168a9329ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-9800000000-6a3dc0c3384cd6612effNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-9200000000-5a05142154c02577b232Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-2d6778d58ba8e8ea00a8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-ed3177cddff3fa618b12Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-6900000000-25ce7fee81ab8707f58bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4m-9000000000-5ada47c45a2fe1735d19Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-87ba7764343ecec4c93fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-5900000000-f86b22df61c18f43f2a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-60d871af25b43ebc5562Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4m-9000000000-5a65545c973f8321f4b1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-dfada72bb790844e1ef7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-29ce8ae76e2c33b1b8acNot AvailableView Spectrum
MSMS Spectrumsplash10-0006-9000000000-e42425c6c304ff44687bNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
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
2129.0Log mg/kg[1200:3800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
498LaddersBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
542Brew KettlesFood, food processing & cookwareNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
568Tobacco Product Moisture ControlHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)4.82665
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)5.99439
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)2.64687
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)6.69503
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)0.467095
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)13.5458
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)1.94623
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)10.4318
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)16.3483
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)0.778492
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)0.544945
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)6.61718
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)2.80257
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)21.4085
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)17.9832
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)0.778492
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)17.6718
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)0.700643
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)0.0778492
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)48.033
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)28.2593
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)4.51525
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)47.5659
Toll-like receptor 2 structureClick to view 3D structureToll-like receptor 2O60603HumansPredicted (SEA)1.47914
Click to view 3D structurePhospholipase A2, membrane associatedP31482Mus musculusPredicted (SEA)2.72472
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0003671
FooDB IDFDB008055
Phenol Explorer IDNot Available
KNApSAcK IDC00001254
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Heptanone
Chemspider ID7760
ChEBI ID5672
PubChem Compound ID8051
Kegg Compound IDC08380
YMDB IDYMDB01337
ECMDB IDECMDB21447
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12769891
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14759148
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16025460
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20416794
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=2270874
6. Johnson, J. R.; Hager, F. D. Methyl amyl ketone. Organic Syntheses (1927), 7 60-2. CODEN: ORSYAT ISSN:0078-6209. CAN 21:32500 AN 1927:32500
7. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77.
8. Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009