Record Information
Version1.0
Creation date2010-04-08 22:11:35 UTC
Update date2015-07-20 23:13:23 UTC
Primary IDFDB014990
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMenthone 1,2-glyceryl ketal
DescriptionFlavour enhancer for chewing gum and other low moisture foods
CAS Number63187-91-7
Structure
Thumb
Synonyms
SynonymSource
2-Hydroxymethyl-6-isopropyl-9-methyl-1,4-dioxaspiro[4.5]decaneHMDB
6-Isopropyl-9-methyl-1,4-dioxaspiro(4.5)decane-2-methanolHMDB
9-Methyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decane-2-methanol, 9ciHMDB
FEMA 3807HMDB
FEMA 3808HMDB
FrescolatHMDB
Menthone 1,2-glycerol ketalHMDB
Frescolat mgaHMDB
Menthone glycerin acetalHMDB
Menthyl glycerin acetalHMDB
Menthone glyceryl acetalHMDB
Menthone glyceryl ketalHMDB
MGAHMDB
L-Menthone 1,2-glycerol ketalHMDB
9-Methyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decane-2-methanol, 9CIdb_source
Menthone 1,2-glycerol Ketalbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.76 g/LALOGPS
logP2ALOGPS
logP2.62ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.57 m³·mol⁻¹ChemAxon
Polarizability26.59 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H24O3
IUPAC name[9-methyl-6-(propan-2-yl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
InChI IdentifierInChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3
InChI KeyZBJCYZPANVLBRK-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1CCC(C)CC11OCC(CO)O1
Average Molecular Weight228.3279
Monoisotopic Molecular Weight228.172544634
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
  • Ketal
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp20 135°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -24.6DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9410000000-b382247dd270ed7bd196View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-06yc-9530000000-d3d1d3bd28f704c25a53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1290000000-2a33c2ffa8194005ed41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9660000000-4dc87a745f4a98040054View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9200000000-a353fa905f01dc6beef6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2090000000-896a1d3ce21e9426591bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056s-7590000000-5f419ed783b43a5ae35fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9700000000-f21e3e951e7f6c37611aView in MoNA
ChemSpider ID142428
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID162184
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36139
CRC / DFC (Dictionary of Food Compounds) IDJXS89-Q:JXS89-Q
EAFUS ID2147
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1450851
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
odorless
  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