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Showing Compound Monomenthyl succinate (FDB014994)

Record Information
Version1.0
Creation date2010-04-08 22:11:35 UTC
Update date2015-07-20 23:13:25 UTC
Primary IDFDB014994
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMonomenthyl succinate
DescriptionMonomenthyl succinate 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 Monomenthyl succinate.
CAS Number188709-97-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Monomenthyl succinic acidGenerator
FEMA 3810HMDB
mono[5-Methyl-2-(1-methylethyl)cyclohexyl] butanedioate, 9ciHMDB
4-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoateGenerator
Monomenthyl succinateMeSH
Mono[5-methyl-2-(1-methylethyl)cyclohexyl] butanedioate, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.096 g/LALOGPS
logP2.97ALOGPS
logP2.93ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.69ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity67.49 m³·mol⁻¹ChemAxon
Polarizability28.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H24O4
IUPAC name4-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoic acid
InChI IdentifierInChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)
InChI KeyBLILOGGUTRWFNI-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1CCC(C)CC1OC(=O)CCC(O)=O
Average Molecular Weight256.338
Monoisotopic Molecular Weight256.167459256
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
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 61.5-62.5°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -65DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMonomenthyl succinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9210000000-46c47fcb57e2288b029cSpectrum
Predicted GC-MSMonomenthyl succinate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059m-9611000000-763ecfaa8ee0bcaff053Spectrum
Predicted GC-MSMonomenthyl succinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1690000000-3e25d500426c245aea39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-6920000000-6bc3f00bbdc53e580440Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9300000000-871d873ec478d17a20acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1590000000-f2336c7fbb0bdbf910aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3940000000-c57bae8ce454542ea05eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-5900000000-98ca44dfc90cb4c6e805Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4790000000-1e9136d02f28ddf96123Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-7900000000-abe5adadd4b760b8192fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-49f13b699bcf37d022d9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-9800000000-d0704ed01116f704a1a2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008j-9400000000-b53c886a6186338e10c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac3-9000000000-3823b28c90e93e61a984Spectrum
NMRNot Available
ChemSpider ID8374504
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10199004
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36143
CRC / DFC (Dictionary of Food Compounds) IDJXT03-R:JXT03-R
EAFUS ID2601
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference