PROPYL PROPIONATE (CED0004653)

Record Information
Version1.0
Creation Date2016-05-19 02:24:32 UTC
Update Date2026-08-23 06:13:04 UTC
Accession NumberCHEM007351
Identification
Common NamePROPYL PROPIONATE
ClassSmall Molecule
Description
Propyl propionate is an organic compound with the chemical formula C6H12O2 and an average molecular weight of 116.16 g/mol. PROPYL PROPIONATE belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. Industrially, the compound serves several roles, functioning as a fragrance, a solvent, and as a flavouring and nutrient. The compound is associated with 45 recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, amplifiers, communication cables or conductors, auxiliary devices, and conductors or conductive bodies characterised by the conductive materials, among 16 other items. In the category of household cleaning and consumer products, it is present in bleaching agents, perfumes within detergents and soaps, cigar cigarettes, pipe accessories, and non electric simulated smoking devices, along with 5 additional sources. Its presence in building and construction materials includes ceilings, floors, roofs, fencing, and ladders, plus 4 other sources. Additionally, propyl propionate is found in food, food processing, and cookware, specifically in cellar tools, food preservation, the processing of meats, the processing of fish, and fermentation processes for beer.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
N-Propyl N-propionateChEBI
N-Propyl propanoateChEBI
N-Propyl propionateChEBI
Propanoic acid, propyl esterChEBI
Propionic acid N-propyl esterChEBI
Propionic acid, propyl esterChEBI
Propyl ester OF propanoic acidChEBI
Propyl propanoateChEBI
N-Propyl N-propionic acidGenerator
N-Propyl propanoic acidGenerator
N-Propyl propionic acidGenerator
Propanoate, propyl esterGenerator
Propionate N-propyl esterGenerator
Propionate, propyl esterGenerator
Propyl ester OF propanoateGenerator
Propyl propanoic acidGenerator
Propyl propionic acidGenerator
FEMA 2958HMDB
Propyl-propanoateHMDB
Propylester kyseliny propionoveHMDB
Chemical FormulaC6H12O2
Average Molecular Mass116.158 g/mol
Monoisotopic Mass116.084 g/mol
CAS Registry Number106-36-5
IUPAC Namepropyl propanoate
Traditional Namepropyl propanoate
SMILESCCCOC(=O)CC
InChI IdentifierInChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
InChI KeyMCSINKKTEDDPNK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility10.9 g/LALOGPS
logP1.81ALOGPS
logP1.5ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.31 m³·mol⁻¹ChemAxon
Polarizability13.37 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 Spectrumsplash10-056r-9000000000-b0a31f4b7c2db804c2a6Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4r-9000000000-34caa674731bfbd2ddb6Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-014i-1900000000-d4267491a41a351ccb29Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-056r-9000000000-9a4b5d04bf6b06ff65daNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-056r-9000000000-b0a31f4b7c2db804c2a6Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4r-9000000000-34caa674731bfbd2ddb6Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-014i-1900000000-d4267491a41a351ccb29Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-056r-9000000000-9a4b5d04bf6b06ff65daNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a6u-9000000000-238f350805b3a692908eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-8900000000-9f2075e77400d2cdfda4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-bb334d4e6fe6af4c7d78Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-395daa75870911da56f6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066r-9700000000-bd1735070c320609cdffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-9100000000-0b900788353e2de4669dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-718f6ab4f24e7fccd311Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9200000000-e2c36297d2888ac3cbe7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-9000000000-a771e88f899fc64070d2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-fba1839ec73bd434481aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-a02a704874a23b421423Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-6fec4698bc1d0aed8354Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-6bf9c8da55659331ecd9Not 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
5524.0Log mg/kg[3100:9800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
498LaddersBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & 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
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
543Cellar ToolsFood, food processing & cookwareNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, 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
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
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
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
584BuoysMarine, shipping & aquacultureNot Available
589Life BuoysMarine, 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
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
622Game AccessoriesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, 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
644Hook Or Eye FastenersTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch 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
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)50.7577
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)398.588
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)292.557
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)315.211
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)1.24559
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)610.026
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)11.4438
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)823.645
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)467.173
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase NIMA-interacting 4Q9Y237HumansPredicted (SEA)16.504
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)783.63
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)990.631
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)9.88685
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)72.789
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)777.091
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)844.353
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)91.0057
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)407.852
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)108.055
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)60.6445
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)3003.19
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)45.6196
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)91.3171
Click to view 3D structureCyclic nucleotide-gated channel alpha-1Q00194Bos taurusPredicted (SEA)31.3732
Click to view 3D structureTransient receptor potential cation channel subfamily V member 3Q8K424Mus musculusPredicted (SEA)196.102
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0030059
FooDB IDFDB001367
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPropyl_propanoate
Chemspider ID7515
ChEBI ID89828
PubChem Compound ID7803
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15691743
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19555224
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19746921
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21970810
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23870484
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23991713
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25307263
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26375029
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=28332665
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=28686981
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=28904614
12. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.