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Showing Compound Menthone lactone (FDB020055)

Record Information
Version1.0
Creation date2010-04-08 22:14:46 UTC
Update date2018-05-29 01:44:46 UTC
Primary IDFDB020055
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMenthone lactone
DescriptionMenthone lactone, also known as fema 3355, belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Menthone lactone is an extremely weak basic (essentially neutral) compound (based on its pKa). Menthone lactone is a brown, maple syrup, and sugar tasting compound.
CAS Number499-54-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-Methyl-7-(1-methylethyl)-2-oxepanoneChEBI
4-Methyl-7-(1-methylethyl)oxepan-2-oneChEBI
4-Methyl-7-isopropyl-2-oxepanoneChEBI
6-Hydroxy-3,7-dimethylcaprylic acid epsilon-lactoneChEBI
6-Hydroxy-3,7-dimethyloctanoic acid lactoneChEBI
6-Hydroxy-3,7-dimethylcaprylate epsilon-lactoneGenerator
6-Hydroxy-3,7-dimethyloctanoate lactoneGenerator
(4R-trans)-4-Methyl-7-(1-methylethyl)-2-oxepanoneHMDB
(4R-trans)-7-Isopropyl-4-methyloxepan-2-oneHMDB
3,7-Dimethyl-6-octanolideHMDB
3-Methyl-6-isopropyl-6-hexanolideHMDB
4-Methyl-7-(1-methylethyl)-(4R,7S)-2-oxepanoneHMDB
4-Methyl-7-(propan-2-yl)oxepan-2-oneHMDB
7-Isopropyl-4-methyloxepan-2-oneHMDB
FEMA 3355HMDB
6-Hydroxy-3,7-dimethylcaprylic acid x-lactonebiospider
Menthone lactonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.96 g/LALOGPS
logP2.75ALOGPS
logP2.63ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.47 m³·mol⁻¹ChemAxon
Polarizability19.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O2
IUPAC name4-methyl-7-(propan-2-yl)oxepan-2-one
InChI IdentifierInChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3
InChI KeyGGAXPLCKKANQED-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1CCC(C)CC(=O)O1
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
Classification
Description belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassNot Available
Direct ParentLactones
Alternative Parents
Substituents
  • Caprolactone
  • Oxepane
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

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 CompositionC 70.55%; H 10.66%; O 18.80%DFC
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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9200000000-dfe7802936a6f8238788JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-c5086d0d85ae91a9c924JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-5900000000-4182edaca42756c1efa9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9200000000-080327d8f6181722e63dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-74440884db83bf695d4eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-2900000000-d9d8351d71d217fa4456JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-060c-9100000000-d36b0f2508bc15153dc9JSpectraViewer
ChemSpider ID56140
ChEMBL IDNot Available
KEGG Compound IDC18066
Pubchem Compound ID62349
Pubchem Substance IDNot Available
ChEBI ID50243
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40330
CRC / DFC (Dictionary of Food Compounds) IDMJY77-C:MJY85-D
EAFUS ID1745
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1027581
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
brown
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
maple syrup
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sugar
  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