Record Information
Version1.0
Creation date2010-04-08 22:11:35 UTC
Update date2015-07-20 23:13:18 UTC
Primary IDFDB014982
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol
DescriptionPhysiol. cooling agent used in food and beverages
CAS Number87061-04-9
Structure
Thumb
Synonyms
SynonymSource
(Menthyl)oxypropanediolHMDB
3-((L-Menthyl)oxy)propane-1,2-diolHMDB
3-L-(p-Menthane-3-yloxy)-1,2-propanediolHMDB
3-L-Menthoxypropane-1,2-diolHMDB
3-Menthyloxy-1,2-propanediolHMDB
L-1,3-Menthoxypropane-1,2-diolHMDB
MenthoxypropanediolHMDB
Brachymelic primordial dwarfismHMDB
Microcephalic osteodysplastic primordial dwarfism, type IHMDB
MopdIHMDB
Osteodysplastic primordial dwarfism, type IHMDB
3-Menthoxypropane-1,2-diolHMDB
Mopd 1HMDB
Mopd1HMDB
Taybi linder syndromeHMDB
Taybi-linder syndromeHMDB
Microcephalic osteodysplastic primordial dwarfism, type 1HMDB
MopdHMDB
Cephaloskeletal dysplasiaHMDB
Low-birth-weight dwarfism with skeletal dysplasiaHMDB
Mopd IHMDB
Osteodysplastic primordial dwarfism, type 1HMDB
(menthyl)oxypropanediolbiospider
1,3-Menthoxypropane-1,2-diol, L-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.97 g/LALOGPS
logP2.24ALOGPS
logP1.99ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)13.64ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.45 m³·mol⁻¹ChemAxon
Polarizability27.6 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H26O3
IUPAC name3-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}propane-1,2-diol
InChI IdentifierInChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3
InChI KeyMDVYIGJINBYKOM-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1CCC(C)CC1OCC(O)CO
Average Molecular Weight230.3437
Monoisotopic Molecular Weight230.188194698
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-9410000000-98dfbfe970c670ae9068View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0pi9-9423000000-721c23d46517c900aa58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1590000000-2fadc1706d969b1f1f94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06s9-5950000000-9b54b9eae57a7880d8c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap0-9300000000-95c723635e5dab45c5c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1690000000-8743ab1623786ad4be83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1910000000-e5047c0a6685c22bba58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2900000000-750bdade2186d0de6440View in MoNA
ChemSpider ID4515105
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362595
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36133
CRC / DFC (Dictionary of Food Compounds) IDJXR84-G:JXR84-G
EAFUS ID2151
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038341
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