DELTA-TETRADECALACTONE (CHEM007630)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:28:19 UTC
Update Date2016-11-09 01:13:38 UTC
Accession NumberCHEM007630
Identification
Common NameDELTA-TETRADECALACTONE
ClassSmall Molecule
Descriptiondelta-Tetradecalactone is found in fats and oils. delta-Tetradecalactone is found in coconut oil, butter, cheese, pork fat, tuberose oil, chicken fat, beef fat, milk and others (poss. in an enantiomeric form). delta-Tetradecalactone is a flavouring ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC14H26O2
Average Molecular Mass226.355 g/mol
Monoisotopic Mass226.193 g/mol
CAS Registry Number2721-22-4
IUPAC Name6-nonyloxan-2-one
Traditional Name6-nonyloxan-2-one
SMILESCCCCCCCCCC1CCCC(=O)O1
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9100000000-b53603437a251aaca7a3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9100000000-b53603437a251aaca7a3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ka-9700000000-5fed2efc4a677929a5abSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0590000000-fcea1b2538ecec56e99fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3910000000-280fdb097a562ebcba21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-b9f78c83b045d070902fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0690000000-50615fd9b9d13aede992Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-4980000000-a4eab35ae29198d0b1f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-a3e9731bf31e8cabb187Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6390000000-c29ac2442410cdfec015Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9210000000-99fd0c83b22599166701Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-b6d79fc0ee3424e9cbb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-7e001ca2a7ed11da2929Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1390000000-ea1cdc6c7fe544c17a92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056v-5900000000-0b0af450670063bd7f5cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038056
FooDB IDFDB017267
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID453840
ChEBI IDNot Available
PubChem Compound ID520296
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.