Cyclopropanecarboxylic acid (CED0011766)

Record Information
Version1.0
Creation Date2016-05-19 03:25:47 UTC
Update Date2026-08-22 18:13:27 UTC
Accession NumberCHEM010641
Identification
Common NameCyclopropanecarboxylic acid
ClassSmall Molecule
Description
Cyclopropanecarboxylic acid (C4H6O2) is an organic compound with an average molecular weight of 86.09 g/mol. Cyclopropanecarboxylic acid belongs to the cyclopropanecarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The compound is found in or released from 12 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, adjustable resistors, television systems, electrically stimulated smoking devices, and fixed capacitors and their manufacture. In household cleaning and consumer products, it is linked to soap detergents, cigar cigarettes, non electric simulated smoking devices, and tobacco smoke filters. Additionally, it is found in building and construction materials such as tents or canopies, as well as in food, food processing, and cookware, specifically regarding fermentation processes for beer and food contact materials. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
CarboxycyclopropaneChEBI
Cyclopropylcarboxylic acidChEBI
CyclopropylcarboxylateGenerator
CyclopropanecarboxylateGenerator
CPCA CPDMeSH
Cyclopropane carboxylic acidMeSH
Chemical FormulaC4H6O2
Average Molecular Mass86.090 g/mol
Monoisotopic Mass86.037 g/mol
CAS Registry Number1759-53-1
IUPAC Namecyclopropanecarboxylic acid
Traditional Namecyclopropanecarboxylic acid
SMILESOC(=O)C1CC1
InChI IdentifierInChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)
InChI KeyYMGUBTXCNDTFJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCyclopropanecarboxylic acids and derivatives
Direct ParentCyclopropanecarboxylic acids
Alternative Parents
Substituents
  • Cyclopropanecarboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 Solubility364 g/LALOGPS
logP0.52ALOGPS
logP0.56ChemAxon
logS0.63ALOGPS
pKa (Strongest Acidic)4.42ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.04 m³·mol⁻¹ChemAxon
Polarizability8.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-002f-9000000000-078fc1db3254ba269e54Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-4f38110ea386a2809ec2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-9000000000-2b2217eb8205a84dcaf5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-9b942e87b791d158e775Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-5363c19a7431393059b1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000f-9000000000-62e92a289349c50d4965Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-bdfdb1a5e0e450c20477Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-9000000000-e2f456855f9b4c1213a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-9000000000-475a0f8f7c2881603327Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-f6a51fa8db07c67d4e60Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-9000000000-91a3ec2664aa087a9378Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-c249cc643ee4ca3f96f4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-dc7d2555a4e261f934dbNot 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
839.0Log mg/kg[470:1500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
494Food contact materialsFood, food processing & cookwareNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & 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
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
625Racing SportsRecreation & sports surfacesNot Available
642FootwearTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, 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 structureFumarate hydratase, mitochondrialP10173Sus scrofaPredicted (SEA)0.0778492
Metabotropic glutamate receptor 2 structureClick to view 3D structureMetabotropic glutamate receptor 2Q14416HumansPredicted (SEA)46.9431
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)51.6919
Click to view 3D structureMetabotropic glutamate receptor 3P31422Rattus norvegicusPredicted (SEA)25.8459
Metabotropic glutamate receptor 8 structureClick to view 3D structureMetabotropic glutamate receptor 8O00222HumansPredicted (SEA)32.6967
Metabotropic glutamate receptor 3 structureClick to view 3D structureMetabotropic glutamate receptor 3Q14832HumansPredicted (SEA)112.492
Click to view 3D structureSodium- and chloride-dependent betaine transporterP48065HumansPredicted (SEA)1.01204
Ornithine aminotransferase, mitochondrial structureClick to view 3D structureOrnithine aminotransferase, mitochondrialP04181HumansPredicted (SEA)1.08989
Click to view 3D structureMetabotropic glutamate receptor 6O15303HumansPredicted (SEA)82.6759
Click to view 3D structureMetabotropic glutamate receptor 8P70579Rattus norvegicusPredicted (SEA)83.0651
Metabotropic glutamate receptor 1 structureClick to view 3D structureMetabotropic glutamate receptor 1Q13255HumansPredicted (SEA)193.845
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1611.09
Click to view 3D structureSodium- and chloride-dependent GABA transporter 3P48066HumansPredicted (SEA)54.8837
Sodium- and chloride-dependent GABA transporter 1 structureClick to view 3D structureSodium- and chloride-dependent GABA transporter 1P30531HumansPredicted (SEA)28.5707
Click to view 3D structureMetabotropic glutamate receptor 4P31423Rattus norvegicusPredicted (SEA)343.237
Click to view 3D structureLong-chain-fatty-acid--CoA ligase 1P41216Mus musculusPredicted (SEA)171.658
Metabotropic glutamate receptor 5 structureClick to view 3D structureMetabotropic glutamate receptor 5P41594HumansPredicted (SEA)839.915
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2992.29
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)77.3821
Serine/threonine-protein kinase Nek2 structureClick to view 3D structureSerine/threonine-protein kinase Nek2P51955HumansPredicted (SEA)5359.06
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3545.49
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)2858.55
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)3123.0
Click to view 3D structureGlutamate receptor 3P19492Rattus norvegicusPredicted (SEA)58.5426
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)5967.14
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0250675
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID14890
ChEBI ID23500
PubChem Compound ID15655
Kegg Compound IDC16267
YMDB IDNot Available
ECMDB IDM2MDB005838
References
Synthesis ReferenceNot Available
MSDSNot Available
General References