(Z)-4-HYDROXY-6-DODECENOIC ACID LACTONE (CHEM006060)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:09:34 UTC
Update Date2016-11-09 01:09:40 UTC
Accession NumberCHEM006060
Identification
Common Name(Z)-4-HYDROXY-6-DODECENOIC ACID LACTONE
ClassSmall Molecule
Description(Z)-4-Hydroxy-6-dodecenoic acid lactone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z)-4-Hydroxy-6-dodecenoate lactoneGenerator
(+,-)-(Z)-6-Dodecen-4-olideHMDB
(Z)-6-Dodecen-4-olideHMDB
(Z)-6-Dodecen-laquo gammaraquo -lactoneHMDB
(Z)-6-Dodeceno-laquo gammaraquo -lactoneHMDB
(Z)-6-Dodecenyl-laquo gammaraquo -lactoneHMDB
(Z)-Dihydro-5-(2-octenyl)-2(3H)-furanoneHMDB
(Z)-Dihydro-5-(2-octenyl)furan-2(3H)-oneHMDB
(Z)-Dodec-6-en-4-olideHMDB
5-[(2Z)-2-Octenyl]dihydro-2(3H)-furanoneHMDB
6-(Z)-Dodecen-laquo gammaraquo -lactoneHMDB
cis-1,4-Dodec-6-enolactoneHMDB
cis-4-Hydroxy-6-dodecenoic acid lactoneHMDB
cis-4-Hydroxydodec-6-enoic acid lactoneHMDB
cis-6-Dodecen-4-olideHMDB
cis-Laquo gammaraquo -dodec-6-enolactoneHMDB
D-Glucono-1,4-lactoneHMDB
Dihydro-5-(2-octenyl)-(Z)-2(3H)-furanoneHMDB
gamma-Dodecen-6-lactoneHMDB
Laquo gammaraquo -6-(Z)-dodecenolactoneHMDB
Laquo gammaraquo -dodec-cis-6-enolactoneHMDB
Chemical FormulaC12H20O2
Average Molecular Mass196.286 g/mol
Monoisotopic Mass196.146 g/mol
CAS Registry Number18679-18-0
IUPAC Name5-[(2Z)-oct-2-en-1-yl]oxolan-2-one
Traditional Name5-[(2Z)-oct-2-en-1-yl]oxolan-2-one
SMILESCCCCC\C=C/CC1CCC(=O)O1
InChI IdentifierInChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6-
InChI KeyQFXOXDSHNXAFEY-SREVYHEPSA-N
Chemical Taxonomy
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
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 Solubility0.017 g/LALOGPS
logP4.23ALOGPS
logP3.39ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.97 m³·mol⁻¹ChemAxon
Polarizability23.24 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bta-9600000000-547eeca455ec1144c795Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8465ed71ed5f16cafe45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-8900000000-f1c0db0381f579ec9f3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2979bab4efd30bcf5970Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-9bc4df0a3eec1858c260Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-3900000000-43b97b433e9bcb7d0cf2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-77065d8dea101d11acfbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aov-9300000000-71ea87e5047ff086c247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-9200000000-d6c73a708b7e50f125a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-9c8446a594178c373617Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-ef43b29361591e906715Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-4900000000-a05f06285a08dfbb7f09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apm-9200000000-2642e5c1de10a1f21782Spectrum
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 IDHMDB0032331
FooDB IDFDB009601
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4509320
ChEBI ID16165
PubChem Compound ID5352428
Kegg Compound IDC03107
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.