Record Information
Version1.0
Creation date2011-09-21 00:35:34 UTC
Update date2020-04-21 18:02:33 UTC
Primary IDFDB023838
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Propylene glycol
Description(S)-Propane-1,2-diol, also known as (S)-1,2-propanediol or (S)-propylene glycol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions (S)-Propane-1,2-diol exists in all living organisms, ranging from bacteria to humans (S)-Propane-1,2-diol has been detected, but not quantified in, several different foods, such as loquats (Eriobotrya japonica), lingonberries (Vaccinium vitis-idaea), burdocks (Arctium lappa), rapes (Brassica napus var. napus), and cloves (Syzygium aromaticum). This could make (S)-propane-1,2-diol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (S)-Propane-1,2-diol.
CAS Number4254-15-3
Structure
Thumb
Synonyms
SynonymSource
(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
(S)-alpha-Propylene glycolmanual
D-Propylene glycolmanual
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
Chemical FormulaC3H8O2
IUPAC name(2S)-propane-1,2-diol
InChI IdentifierInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
InChI KeyDNIAPMSPPWPWGF-VKHMYHEASA-N
Isomeric SMILESC[C@H](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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSD-Propylene glycol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-055g-9000000000-27df50480b6cca9d0e9bSpectrum
Predicted GC-MSD-Propylene glycol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kp0-9520000000-ffe4848ba88742d1a4d6Spectrum
Predicted GC-MSD-Propylene glycol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-0a1a58ae50ca7bfbc92fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9000000000-4f58eaf424aa13185ca2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d0e5def95a7a7879dc71Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-5bf5d9d3c7cf604af9a3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9000000000-ea5b27ac0cc585591f63Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-ecc48f7be3304c6cc1e0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-9000000000-ea4d9d80ebf7615e6811Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-a77309b9b0e17e94870dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7bb23415e61ec73a459cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9000000000-5dba4634f494296e1347Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-2174cc6a153316ad8c52Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a1a685f935041163641bSpectrum
NMRNot Available
ChemSpider ID388890
ChEMBL IDNot Available
KEGG Compound IDC02917
Pubchem Compound ID439846
Pubchem Substance IDNot Available
ChEBI ID29002
Phenol-Explorer IDNot Available
DrugBank IDDB04349
HMDB IDHMDB06213
CRC / DFC (Dictionary of Food Compounds) IDDFN63-V:DFN67-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID40815
KNApSAcK IDNot Available
HET IDPGO
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference