Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2019-11-26 03:02:22 UTC
Primary IDFDB008274
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropylene glycol
DescriptionPropylene glycol, also known as 1,2-propanediol or methyl glycol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Propylene glycol is an extremely weak basic (essentially neutral) compound (based on its pKa). Propylene glycol exists in all living species, ranging from bacteria to humans. Propylene glycol is a very slight, alcoholic, and odorless tasting compound. Propylene glycol is found, on average, in the highest concentration within beers. Propylene glycol has also been detected, but not quantified in, cereals and cereal products and mushrooms. This could make propylene glycol a potential biomarker for the consumption of these foods. Propylene glycol is a potentially toxic compound.
CAS Number57-55-6
Structure
Thumb
Synonyms
SynonymSource
1,2-DihydroxypropaneChEBI
1,2-PropanediolChEBI
1,2-PropylenglykolChEBI
2-HydroxypropanolChEBI
alpha-PropyleneglycolChEBI
CH3CH(OH)CH2OHChEBI
HOCH2CH(OH)CH3ChEBI
HOCH2CH(OH)MeChEBI
Isopropylene glycolChEBI
MeCH(OH)CH2OHChEBI
Methyl glycolChEBI
Methylethyl glycolChEBI
Methylethylene glycolChEBI
Monopropylene glycolChEBI
PPDChEBI
a-PropyleneglycolGenerator
Α-propyleneglycolGenerator
(RS)-1,2-PropanediolHMDB
1,2-(RS)-PropanediolHMDB
1,2-Propylene glycolHMDB
2,3-PropanediolHMDB
a-Propylene glycolHMDB
Aliphatic alcoholHMDB
alpha-Propylene glycolHMDB
Chilisa feHMDB
DL-1,2-PropanediolHMDB
DL-Propylene glycolHMDB
DowfrostHMDB
GlycolHMDB
Ilexan pHMDB
Inhibited 1,2-propylene glycolHMDB
ProlugenHMDB
Propane-1,2-diolHMDB
PropanediolHMDB
Propylene glycol uspHMDB
PropylenglycolHMDB
Sentry propylene glycolHMDB
SirleneHMDB
Solar winter banHMDB
Solargard pHMDB
Trimethyl glycolHMDB
Ucar 35HMDB
Propan-1,2-diolHMDB
Monohydrate, propylene glycolHMDB
Propylene glycol, (R)-isomerHMDB
Propylene glycol, (S)-isomerHMDB
1,2 PropanediolHMDB
Glycol, propyleneHMDB
Propylene glycol, (+-)-isomerHMDB
Propylene glycol monohydrateHMDB
Propylene glycol sodium saltHMDB
(RS)-1,2-propanediolHMDB
1,2-(RS)-propanediolHMDB
3-Deoxyglyceroldb_source
E1520db_source
FEMA 2940db_source
Ilexan PHMDB
Propylene glycolbiospider
Solargard PHMDB
α-propyleneglycolGenerator
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H8O2
IUPAC namepropane-1,2-diol
InChI IdentifierInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
InChI KeyDNIAPMSPPWPWGF-UHFFFAOYSA-N
Isomeric SMILESCC(O)CO
Average Molecular Weight76.0944
Monoisotopic Molecular Weight76.0524295
Classification
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
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 47.35%; H 10.60%; O 42.05%DFC
Melting Point-60 oC
Boiling PointNot Available
Experimental Water Solubility1000 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP-0.92HANSCH,C ET AL. (1995)
Experimental pKapKa1 14.9 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-014j-0900000000-d90655d5a614c4ddf998JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-014i-1900000000-ab4a1ff05d1275711170JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-a18bede40461dace657bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-6d2345a66e2cf8d2d379JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014j-0900000000-d90655d5a614c4ddf998JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-1900000000-ab4a1ff05d1275711170JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-055g-9000000000-594a84f802409d0a8265JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0kp0-9520000000-ffe4848ba88742d1a4d6JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0a7i-9000000000-6c96c59f8ba2e0e5353eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-005d-9000000000-ae07e4049d24341335ecJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00aj-9000000000-f455f8f0f79f9970711aJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0002-9000000000-c5bf57086deb14e12495JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0002-9000000000-6d2345a66e2cf8d2d379JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-0a1a58ae50ca7bfbc92fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9000000000-0c246d88e88be8375dd1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-5e6c0456bbcc20afb607JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-5bf5d9d3c7cf604af9a3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9000000000-3499fb432cd119926640JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-36c6bc6082b188beb665JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-cbc512db1a4c5510015eJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID13835224
ChEMBL IDCHEMBL286398
KEGG Compound IDC00583
Pubchem Compound ID1030
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01839
HMDB IDHMDB01881
CRC / DFC (Dictionary of Food Compounds) IDDFN63-V:DFN63-V
EAFUS ID3201
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00007410
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1000381
SuperScent IDNot Available
Wikipedia ID1,2-Propanediol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Pyruvate MetabolismSMP00060 map00620
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
very slight
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcoholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference