Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2018-05-29 18:27:16 UTC
Primary IDFDB008274
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropylene glycol
DescriptionPropylene glycol is an anticaking agent, antioxidant, dough strengthener, emulsifier, flavouring agent, formulation aid, humectant, solvent, preservative, stabiliser, hog/poultry scald agent, and surface active agent. It is found in foods such as roasted sesame seeds, oats, truffle and other mushrooms.
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
Bioavailability1ChemAxon
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
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 Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-014j-0900000000-d90655d5a614c4ddf998View in MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-014i-1900000000-ab4a1ff05d1275711170View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-a18bede40461dace657bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-6d2345a66e2cf8d2d379View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014j-0900000000-d90655d5a614c4ddf998View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-1900000000-ab4a1ff05d1275711170View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-055g-9000000000-594a84f802409d0a8265View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0kp0-9520000000-ffe4848ba88742d1a4d6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0a7i-9000000000-6c96c59f8ba2e0e5353eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-005d-9000000000-ae07e4049d24341335ecView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00aj-9000000000-f455f8f0f79f9970711aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0002-9000000000-c5bf57086deb14e12495View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0002-9000000000-6d2345a66e2cf8d2d379View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-0a1a58ae50ca7bfbc92fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9000000000-0c246d88e88be8375dd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-5e6c0456bbcc20afb607View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-5bf5d9d3c7cf604af9a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9000000000-3499fb432cd119926640View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-36c6bc6082b188beb665View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-cbc512db1a4c5510015eView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
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
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