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Showing Compound Menthyl lactate (FDB016219)

Record Information
Version1.0
Creation date2010-04-08 22:12:18 UTC
Update date2015-07-20 23:27:08 UTC
Primary IDFDB016219
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMenthyl lactate
DescriptionMenthyl lactate 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 significant number of articles have been published on Menthyl lactate.
CAS Number59259-38-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Menthyl lactic acidGenerator
L-Menthyl lactateMeSH
(-)-P-Menthan-3-yl lactateHMDB
FEMA 3748HMDB
(1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl 2-hydroxypropanoic acidGenerator
(-)-Menthyl lactatemanual
Menthan-3-yl lactate, (-)-p-biospider
Menthyl lactatedb_source
Menthyl lactate, L-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP2.78ALOGPS
logP2.86ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)13ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.79 m³·mol⁻¹ChemAxon
Polarizability26.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H24O3
IUPAC name(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxypropanoate
InChI IdentifierInChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10?,11+,12-/m1/s1
InChI KeyUJNOLBSYLSYIBM-SGUBAKSOSA-N
Isomeric SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C)O
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
  • Monocyclic monoterpenoid
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 CompositionC 68.38%; H 10.59%; O 21.02%DFC
Melting PointMp 38-40°DFC
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-MSMenthyl lactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-9200000000-c48e8eb9e325bf5c81feSpectrum
Predicted GC-MSMenthyl lactate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ku-9810000000-3204a8c0047d47f59c31Spectrum
Predicted GC-MSMenthyl lactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-3790000000-656c618ebe79ee17c9952017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9710000000-6125d6ceccc2f46b4ac42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-63fcdcc1bb57fb80142d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-1980000000-4e50a980d739641e3afc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-5d2874c2be1ece163ff82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1900000000-f3921cfdce07deda74642017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-2960000000-f585e586acf3e1ddaaf82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9400000000-1a89bb184c19723d72e72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9100000000-bedbf62a7ccbf2dcb64a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9300000000-cf2188d4102f886cdb3e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-23c4d31979e1b9888ad62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-6cf7fb94dc69ec979c572021-09-24View Spectrum
NMRNot Available
ChemSpider ID55982
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62151
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37212
CRC / DFC (Dictionary of Food Compounds) IDJRL74-J:KOX37-Y
EAFUS ID2158
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038041
SuperScent ID62151
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
alcohol
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
camphoraceous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
mild cooling
  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