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Showing Compound delta-Tetradecalactone (FDB017267)

Record Information
Version1.0
Creation date2010-04-08 22:12:59 UTC
Update date2019-11-26 03:14:34 UTC
Primary IDFDB017267
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namedelta-Tetradecalactone
Descriptiondelta-Tetradecalactone belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Thus, delta-tetradecalactone is considered to be a fatty ester. delta-Tetradecalactone is a sweet, creamy, and dairy tasting compound. delta-Tetradecalactone has been detected, but not quantified in, several different foods, such as blackberries (Rubus), evergreen blackberries (Rubus laciniatus), fats and oils, and milk and milk products. This could make delta-tetradecalactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on delta-Tetradecalactone.
CAS Number2721-22-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Δ-tetradecalactoneGenerator
5-Hydroxytetradecanoic acid delta-lactoneHMDB
5-TetradecanolideHMDB
6-nonyltetrahydro-2H-Pyran-2-oneHMDB
D-TetradecalactoneHMDB
delta-TetradecanolideHMDB
laquo deltaraquo -Nonyl-laquo deltaraquo -valeralactoneHMDB
laquo deltaraquo -TetradecaiactoneHMDB
laquo deltaraquo -TetradecalactoneHMDB
tetrahydro-6-Nonyl-2H-pyran-2-oneHMDB
tetrahydro-6-Nonyl-2H-pyran-2-one, 9ciHMDB
Δ-nonyl-valeralactoneGenerator
«delta»-nonyl-«delta»-valeralactonebiospider
«delta»-tetradecaiactonebiospider
«delta»-tetradecalactonebiospider
2H-Pyran-2-one, tetrahydro-6-nonyl-biospider
6-Nonyltetrahydro-2H-pyran-2-onebiospider
d-Tetradecalactonedb_source
Delta-tetradecalactonebiospider
Delta-tetradecanolidebiospider
Laquo deltaraquo -nonyl-laquo deltaraquo -valeralactoneHMDB
Laquo deltaraquo -tetradecaiactoneHMDB
Laquo deltaraquo -tetradecalactoneHMDB
Tetrahydro-6-nonyl-2H-pyran-2-oneHMDB
Tetrahydro-6-nonyl-2H-pyran-2-one, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP5.41ALOGPS
logP4.65ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity66.06 m³·mol⁻¹ChemAxon
Polarizability28.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H26O2
IUPAC name6-nonyloxan-2-one
InChI IdentifierInChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3
InChI KeySKQYTJLYRIFFCO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCC1CCCC(=O)O1
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
Classification
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • 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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.29%; H 11.58%; O 14.14%DFC
Melting PointMp 14°DFC
Boiling PointBp1 148°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 Indexn25D 1.4592DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSdelta-Tetradecalactone, non-derivatized, GC-MS Spectrumsplash10-006y-9100000000-b53603437a251aaca7a3Spectrum
GC-MSdelta-Tetradecalactone, non-derivatized, GC-MS Spectrumsplash10-006y-9100000000-b53603437a251aaca7a3Spectrum
Predicted GC-MSdelta-Tetradecalactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03ka-9700000000-5fed2efc4a677929a5abSpectrum
Predicted GC-MSdelta-Tetradecalactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0590000000-fcea1b2538ecec56e99f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3910000000-280fdb097a562ebcba212016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-b9f78c83b045d070902f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0690000000-50615fd9b9d13aede9922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-4980000000-a4eab35ae29198d0b1f62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-a3e9731bf31e8cabb1872016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6390000000-c29ac2442410cdfec0152021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9210000000-99fd0c83b225991667012021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-b6d79fc0ee3424e9cbb42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-7e001ca2a7ed11da29292021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1390000000-ea1cdc6c7fe544c17a922021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056v-5900000000-0b0af450670063bd7f5c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID453840
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID520296
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38056
CRC / DFC (Dictionary of Food Compounds) IDKWX43-B:KWX45-D
EAFUS ID3621
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1029461
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
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oil
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  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