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Showing Compound L-Menthyl 1,2-propylene glycol carbonate (FDB009786)

Record Information
Version1.0
Creation date2010-04-08 22:08:48 UTC
Update date2018-05-28 23:25:28 UTC
Primary IDFDB009786
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-Menthyl 1,2-propylene glycol carbonate
DescriptionPolyethylene glycol, also known as glycol or 1,2-ethanediol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Based on a literature review a significant number of articles have been published on Polyethylene glycol.
CAS Number107-21-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility950 g/LALOGPS
logP-1.5ALOGPS
logS1.18ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Chemical FormulaC2H6O2
IUPAC name
InChI IdentifierInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI KeyLYCAIKOWRPUZTN-UHFFFAOYSA-N
Isomeric SMILESOCCO
Average Molecular Weight62.0678
Monoisotopic Molecular Weight62.036779436
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
  • 1,2-diol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-2fa6f85cb914a856ccc32014-09-20View Spectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-3f04f129d6a8c819d7bcSpectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-eaa1e5b7b88211fa7edbSpectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-dcef056f352184a24448Spectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-3f04f129d6a8c819d7bcSpectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-eaa1e5b7b88211fa7edbSpectrum
GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-dcef056f352184a24448Spectrum
Predicted GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03e9-9000000000-7d7e99366b74aa908fb5Spectrum
Predicted GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9300000000-1cb14d2c8cf1747328ebSpectrum
Predicted GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthylene oxide/propylene oxide copolymer (avg m w 9,760 - 13,200), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-1d69e3daf74c746482622015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-7060d349c304512b9f752015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-3bc95e388ddb6eadd69d2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-c649f289b243e440bfa92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-7d8813644ca43096609f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9000000000-17eed3caf789fe5081452015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-bc322895724fc86f7dc02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-8057e63671cfd392ae432021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f589ce99213e8dfb1d612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-8eeb88a032ec501073692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-00ba25458eb6c0cc29402021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-00ba25458eb6c0cc29402021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
ChemSpider ID13835235
ChEMBL IDCHEMBL457299
KEGG Compound IDC15588
Pubchem Compound ID174
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32262
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2162
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDEDO
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
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