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Showing Compound 2-Heptyl-4-methyl-gamma-butyrolactone (FDB016958)

Record Information
Version1.0
Creation date2010-04-08 22:12:45 UTC
Update date2015-07-20 23:34:21 UTC
Primary IDFDB016958
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Heptyl-4-methyl-gamma-butyrolactone
Description3-Heptyldihydro-5-methyl-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 3-Heptyldihydro-5-methyl-2(3H)-furanone is a creamy, green, and lactonic tasting compound. Based on a literature review very few articles have been published on 3-Heptyldihydro-5-methyl-2(3H)-furanone.
CAS Number40923-64-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-heptyldihydro-5-Methylfuran-2(3H)-oneHMDB
alpha-Heptyl-gamma-valerolactoneHMDB
FEMA 3350HMDB
2-Heptyl-4-methyl-g-butyrolactoneGenerator
2-Heptyl-4-methyl-γ-butyrolactoneGenerator
2-Heptyl-4-methyl-gamma-butyrolactonemanual
3-Heptyldihydro-5-methyl-2(3H)-furanonedb_source
3-Heptyldihydro-5-methylfuran-2(3H)-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.14ALOGPS
logP3.78ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.91 m³·mol⁻¹ChemAxon
Polarizability24.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22O2
IUPAC name3-heptyl-5-methyloxolan-2-one
InChI IdentifierInChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3
InChI KeyZFKUTGNRVJOCIO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC1CC(C)OC1=O
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
Classification
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • 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 DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.68%; H 11.18%; O 16.14%DFC
Melting PointNot Available
Boiling PointBp17 170°DFC
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-MS2-Heptyl-4-methyl-gamma-butyrolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bu0-9300000000-c04a673e83fd13854a1bSpectrum
Predicted GC-MS2-Heptyl-4-methyl-gamma-butyrolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Heptyl-4-methyl-gamma-butyrolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-7a0439f36cf7bb0d6ecf2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-6900000000-b38e09c449f755bfaf112016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-bb83e2c6247d3cc92f872016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-a46565c2ff1858f22cf52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-1900000000-aa695236b49a575ef8182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0umu-8900000000-cc14b7d2d103bc9e8aa12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4m-9400000000-dd1f0e9492869330747b2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9400000000-a31b55f1acec58cd6a402021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-221176ae812829418ec72021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e1c4c7edfac216993e062021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-7306d4749114ada23ab72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0092-5900000000-5e0e66d35f39f1161e762021-09-25View Spectrum
NMRNot Available
ChemSpider ID55840
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61990
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37813
CRC / DFC (Dictionary of Food Compounds) IDKVO94-R:KVO94-R
EAFUS ID1601
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1025981
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
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lactonic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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