VANILLIN 3-(L-MENTHOXY)PROPANE-1,2-DIOL ACETAL (CHEM007815)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:30:33 UTC
Update Date2016-11-09 01:13:40 UTC
Accession NumberCHEM007815
Identification
Common NameVANILLIN 3-(L-MENTHOXY)PROPANE-1,2-DIOL ACETAL
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H32O5
Average Molecular Mass364.482 g/mol
Monoisotopic Mass364.225 g/mol
CAS Registry Number180964-47-0
IUPAC Name2-methoxy-4-[4-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}methyl)-1,3-dioxolan-2-yl]phenol
Traditional Name4-[4-({[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}methyl)-1,3-dioxolan-2-yl]-2-methoxyphenol
SMILES[H]C1(CO[C@]2([H])C[C@]([H])(C)CC[C@@]2([H])C(C)C)COC([H])(O1)C1=CC(OC)=C(O)C=C1
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/t14-,16?,17+,19-,21?/m1/s1
InChI KeyZOGKSXQLOOQXFG-LTKHDUQWSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Polarizability41.65 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0619000000-ff758a30db34466979ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-4916000000-3c0a571a2afb63f0b035Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-5900000000-1e65d57848d4b257ed06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0609000000-bde168fe859ee0c94934Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0911000000-c97e5f45f46c31482e30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-0900000000-a65fc823fae1015dab91Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID9969062
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available