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Showing Compound Vanillin 3-(L-menthoxy)propane-1,2-diol acetal (FDB010449)

Record Information
Version1.0
Creation date2010-04-08 22:09:08 UTC
Update date2018-05-28 23:28:04 UTC
Primary IDFDB010449
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameVanillin 3-(L-menthoxy)propane-1,2-diol acetal
DescriptionVanillin 3-(L-menthoxy)propane-1,2-diol acetal belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on Vanillin 3-(L-menthoxy)propane-1,2-diol acetal.
CAS Number180964-47-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methoxy-4-[4-[[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]methyl]-1,3-dioxolan-2-yl]-phenolHMDB
Phenol, 2-methoxy-4-[4-[[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]methyl]-1,3-dioxolan-2-yl]-manual
Predicted Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP4.18ALOGPS
logP4.69ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.78 m³·mol⁻¹ChemAxon
Polarizability41.87 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC21H32O5
IUPAC name2-methoxy-4-[4-({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}methyl)-1,3-dioxolan-2-yl]phenol
InChI IdentifierInChI=1S/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3
InChI KeyZOGKSXQLOOQXFG-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=CC(=C1)C1OCC(COC2CC(C)CCC2C(C)C)O1
Average Molecular Weight364.4758
Monoisotopic Molecular Weight364.224974134
Classification
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Aromatic monoterpenoid
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Meta-dioxolane
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkyl ether
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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-MSVanillin 3-(L-menthoxy)propane-1,2-diol acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kg-8913000000-036a5052e289a918456dSpectrum
Predicted GC-MSVanillin 3-(L-menthoxy)propane-1,2-diol acetal, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9521400000-b17e987ce42e5e7950d4Spectrum
Predicted GC-MSVanillin 3-(L-menthoxy)propane-1,2-diol acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0719000000-842f887cdd1574fab1122017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05tr-3916000000-58438b5b3974052088542017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0609-7900000000-6dd1fb5360412eb892402017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0409000000-c1be73d55ca2c69853382017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0901000000-2ea0541d6bf5ea16e5182017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-0900000000-0b5d71f80d53fd63b6ce2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3119000000-8f02bfe2133ec6861bb32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9432000000-605f22536ae54d1c573b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4910000000-51535508399b24122f5f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0309000000-8e747c345ec322b6d9b02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qi-0915000000-408fdb6d9b111674b1ee2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03du-1927000000-cd649462075db1978f482021-09-23View Spectrum
NMRNot Available
ChemSpider ID9806724
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11631979
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32553
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3834
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1422351
SuperScent IDNot Available
Wikipedia IDNot Available
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
Flavours
FlavorCitations
minty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference