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
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