D-Propylene glycol (CED0025348)

Record Information
Version1.0
Creation Date2016-05-26 07:10:18 UTC
Update Date2026-05-14 18:07:45 UTC
Accession NumberCHEM036039
Identification
Common NameD-Propylene glycol
ClassSmall Molecule
Description
D-Propylene glycol is an organic compound with the formula C3H8O2 and an average molecular weight of 76.09 g/mol. D-Propylene glycol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. It is further classified under the superclass of organic oxygen compounds and the class of organooxygen compounds. The compound is found in or released from six recorded sources. Within the category of food, food processing, and cookware, it is associated with the preparation of wort, the preparation of wine or sparkling wine, and the processing of meats. In household cleaning and consumer products, it is found in other smoking requisites and non-electric simulated smoking devices. Additionally, it is recorded as a source in electrical and electronic equipment, specifically in electric hearing aids. Regarding its biological activity, D-Propylene glycol has two recorded protein targets: the Sigma factor SigB regulation protein RsbQ (rsbQ) and isocitrate dehydrogenase [NADP] (icd).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(S)-1,2-PropanediolChEBI
(S)-Propylene glycolChEBI
(2S)-Propane-1,2-diolHMDB
(+)-(S)-1,2-PropanediolHMDB
(+)-1,2-PropanediolHMDB
(2S)-1,2-PropanediolHMDB
(S)-(+)-Propane-1,2-diolHMDB
(S)-(+)-Propylene glycolHMDB
(S)-2-Hydroxy-1-propanolHMDB
(S)-2-HydroxypropanolHMDB
(S)-Propane-1,2-diolHMDB
1,2(S)-PropanediolHMDB
1,2-(RS)-PropanediolHMDB
1,2-DihydroxypropaneHMDB
1,2-PropanediolHMDB
1,2-Propylene glycolHMDB
2,3-PropanediolHMDB
2-HydroxypropanolHMDB
3-Deoxy-sn-glycerolHMDB
Isopropylene glycolHMDB
L-(+)-PropanediolHMDB
L-(+)-Propylene glycolHMDB
L-1,2-PropanediolHMDB
Methylethyl glycolHMDB
Methylethylene glycolHMDB
Monopropylene glycolHMDB
Propylene glycolHMDB
alpha-Propylene glycolHMDB
α-Propylene glycolHMDB
Chemical FormulaC3H8O2
Average Molecular Mass76.094 g/mol
Monoisotopic Mass76.052 g/mol
CAS Registry Number4254-15-3
IUPAC Name(2S)-propane-1,2-diol
Traditional Name(S)-1,2-propanediol
SMILESC[C@H](O)CO
InChI IdentifierInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
InChI KeyDNIAPMSPPWPWGF-VKHMYHEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent1,2-diols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-diol
  • Hydrocarbon derivative
  • Primary 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 Solubility952 g/LALOGPS
logP-1.1ALOGPS
logP-0.79ChemAxon
logS1.1ALOGPS
pKa (Strongest Acidic)14.47ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.97 m³·mol⁻¹ChemAxon
Polarizability8.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-055g-9000000000-27df50480b6cca9d0e9bNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0kp0-9520000000-ffe4848ba88742d1a4d6Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-0a1a58ae50ca7bfbc92fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-9000000000-4f58eaf424aa13185ca2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-d0e5def95a7a7879dc71Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-5bf5d9d3c7cf604af9a3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-9000000000-ea5b27ac0cc585591f63Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-ecc48f7be3304c6cc1e0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-9000000000-ea4d9d80ebf7615e6811Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-a77309b9b0e17e94870dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-7bb23415e61ec73a459cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-5dba4634f494296e1347Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-2174cc6a153316ad8c52Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-a1a685f935041163641bNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C 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
5637.0Log mg/kg[3200:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
652RopesTextiles, 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 structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)6.30579
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)12.0666
Click to view 3D structureBeta-glucosidase AP10482Caldicellulosiruptor saccharolyticusPredicted (SEA)0.856341
Click to view 3D structureTaste receptor type 2 member 50P59544HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 45P59539HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 42Q7RTR8HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 41P59536HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 7Q9NYW3HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 30P59541HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 60P59551HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 19P59542HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 20P59543HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 1Q9NYW7HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 40P59535HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 3Q9NYW6HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 13Q9NYV9HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 39P59534HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 5Q9NYW4HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 9Q9NYW1HumansPredicted (SEA)49.6678
Click to view 3D structureTaste receptor type 2 member 43P59537HumansPredicted (SEA)49.6678
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)1147.65
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)52.3925
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)950.85
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)2.88042
Click to view 3D structureBeta-galactosidaseQ58D55Bos taurusPredicted (SEA)34.098
Concentrations
Not Available
External Links
DrugBank IDDB04349
HMDB IDHMDB0006213
FooDB IDFDB023838
Phenol Explorer IDNot Available
KNApSAcK IDC00007410
BiGG ID40815
BioCyc IDPROPANE-1-2-DIOL
METLIN ID3220
PDB IDPGO
Wikipedia LinkPropylene_glycol
Chemspider ID388890
ChEBI ID29002
PubChem Compound ID439846
Kegg Compound IDC02917
YMDB IDNot Available
ECMDB IDECMDB21102
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Melchiorre, Carlo. A convenient synthesis of S(+)-propane-1,2-diol. Chemistry & Industry (London, United Kingdom) (1976), (5), 218.