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Showing Compound 3-(L-Menthoxy)-2-methylpropane-1,2-diol (FDB009859)

Record Information
Version1.0
Creation date2010-04-08 22:08:50 UTC
Update date2018-05-28 23:26:05 UTC
Primary IDFDB009859
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(L-Menthoxy)-2-methylpropane-1,2-diol
Description3-(L-Menthoxy)-2-methylpropane-1,2-diol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on 3-(L-Menthoxy)-2-methylpropane-1,2-diol.
CAS Number195863-84-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.72ALOGPS
logP2.27ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)13.46ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.09 m³·mol⁻¹ChemAxon
Polarizability29.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H28O3
IUPAC name2-methyl-3-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}propane-1,2-diol
InChI IdentifierInChI=1S/C14H28O3/c1-10(2)12-6-5-11(3)7-13(12)17-9-14(4,16)8-15/h10-13,15-16H,5-9H2,1-4H3
InChI KeyXCNCWOPROFTLGU-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1CCC(C)CC1OCC(C)(O)CO
Average Molecular Weight244.3703
Monoisotopic Molecular Weight244.203844762
Classification
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Glycerolipid
  • Tertiary alcohol
  • 1,2-diol
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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-MS3-(L-Menthoxy)-2-methylpropane-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0059-9340000000-7a8e788fe1ad33718b0fSpectrum
Predicted GC-MS3-(L-Menthoxy)-2-methylpropane-1,2-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fki-9434000000-ecab34659052cd12889dSpectrum
Predicted GC-MS3-(L-Menthoxy)-2-methylpropane-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-(L-Menthoxy)-2-methylpropane-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0390000000-37220f233f51a034b9ff2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0551-4590000000-2a4a875e5efc81cc904f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adr-9300000000-51ebb0aac91f96b5fd392017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0590000000-27073718a8fe2287de272017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-4970000000-0d8623c53ac6ddf9a1af2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1900000000-29807623969033fd1bfc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-5970000000-52484109be326a5d64002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-9300000000-19ff4352bf2bb41805a52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-266c5f03ecc5b0affd482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-8d8bf159339e947769fc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-52732e299c9ed2de371e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9i-0900000000-343c2f828831b817eb582021-09-22View Spectrum
NMRNot Available
ChemSpider ID11486376
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16734862
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32417
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2150
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1586841
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
cool
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty
  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