3-ethoxy-1-propanol (CED0019340)

Record Information
Version1.0
Creation Date2016-05-27 01:28:41 UTC
Update Date2026-08-22 20:54:07 UTC
Accession NumberCHEM041422
Identification
Common Name3-ethoxy-1-propanol
ClassSmall Molecule
Description
3-ethoxy-1-propanol is an organic compound with the formula C5H12O2 and an average molecular weight of 104.15 g/mol. 3-ethoxy-1-propanol belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. The substance is found in or released from 17 recorded sources across various sectors. Within electrical and electronic equipment, it is associated with communication cables or conductors, conductors or conductive bodies characterised by the conductive materials, electrodes, fixed capacitors and their manufacture, and cores yokes or armatures. In the context of food, food processing and cookware, it is linked to the preparation of wine or sparkling wine, food preservation, processing meats, and fermentation processes for beer. Additionally, it is found in household cleaning and consumer products, including soap detergents, bleaching agents, and perfumes within detergents and soaps, as well as in tobacco smoke filters. Among household items, it is recorded as being released from coins.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC5H12O2
Average Molecular Mass104.148 g/mol
Monoisotopic Mass104.084 g/mol
CAS Registry Number111-35-3
IUPAC Name3-ethoxypropan-1-ol
Traditional Name3-ethoxy-1-propanol
SMILESCCOCCCO
InChI IdentifierInChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
InChI KeyXHMWPVBQGARKQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • 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 Solubility204 g/LALOGPS
logP0.17ALOGPS
logP-0.15ChemAxon
logS0.29ALOGPS
pKa (Strongest Acidic)15.9ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity28.92 m³·mol⁻¹ChemAxon
Polarizability12.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a6r-9000000000-44c73d36456b2568f701Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-9600000000-47f3021f0afe7c4b9768Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4u-9100000000-5ae0cded03b91a7ad2faNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-bf662c76fd24ab266982Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-5900000000-8c619aae068ec27a906bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fk9-9200000000-8e92d1d63235e92e6a0bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-9000000000-4daa041debcf0a3ce78bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052g-9000000000-cbaef0cb1cafb953ce07Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-8b49155fbd1aec790d9eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052g-9000000000-2e7089286bb440af1ff3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-034207b78ebdeebdcd6aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0007-9000000000-23549dcf113ae8b35a10Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-8611e182cfc47ca7d8dfNot 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
6184.0Log mg/kg[3500:11000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
571CoinsHousehold itemsNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
609AftershavePersonal 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
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, 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 structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)4.43741
Click to view 3D structureCeramide glucosyltransferaseO88693Mus musculusPredicted (SEA)6.15009
Click to view 3D structureNon-lysosomal glucosylceramidaseQ9HCG7HumansPredicted (SEA)10.1982
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)14.0907
Click to view 3D structureSucrase-isomaltaseB5THE3Mus musculusPredicted (SEA)7.78492
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)38.9246
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)5.60514
Click to view 3D structureLysosomal alpha-glucosidaseP70699Mus musculusPredicted (SEA)10.4318
Lysosomal acid glucosylceramidase structureClick to view 3D structureLysosomal acid glucosylceramidaseP04062HumansPredicted (SEA)108.444
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)437.98
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)186.76
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)36.0442
Click to view 3D structureFructose-bisphosphate aldolaseP56109Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)2.95827
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)493.253
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)157.567
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)3340.28
Click to view 3D structureNon-lysosomal glucosylceramidaseQ69ZF3Mus musculusPredicted (SEA)11.5217
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)490.45
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)450.669
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)2241.28
Click to view 3D structureFructose-bisphosphate aldolaseQ9URB4Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)5.52729
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7653.05
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)50.057
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)4941.63
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)1652.19
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0303834
FooDB IDFDB029637
Phenol Explorer IDNot Available
KNApSAcK IDC00050417
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7818
ChEBI ID87489
PubChem Compound ID8109
Kegg Compound IDNot Available
YMDB IDYMDB01423
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=26213084