6-HYDROXY-3,7-DIMETHYLOCTANOIC ACID LACTONE (CHEM006059)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:09:33 UTC
Update Date2016-11-09 01:09:40 UTC
Accession NumberCHEM006059
Identification
Common Name6-HYDROXY-3,7-DIMETHYLOCTANOIC ACID LACTONE
ClassSmall Molecule
DescriptionAn epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC10H18O2
Average Molecular Mass170.249 g/mol
Monoisotopic Mass170.131 g/mol
CAS Registry Number499-54-7
IUPAC Name4-methyl-7-(propan-2-yl)oxepan-2-one
Traditional Namementhone lactone
SMILESCC(C)C1CCC(C)CC(=O)O1
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
Chemical Taxonomy
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
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 Solubility0.96 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
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, Positivesplash10-054o-9200000000-dfe7802936a6f8238788Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-c5086d0d85ae91a9c924Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-5900000000-4182edaca42756c1efa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9200000000-080327d8f6181722e63dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-74440884db83bf695d4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-2900000000-d9d8351d71d217fa4456Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-060c-9100000000-d36b0f2508bc15153dc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-efbd93a1a83feefc94dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-2900000000-f82b92aef80f1b448acdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9200000000-30bc55a6f5652ca5fe49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-dd6b1b28a7e670a9daeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-9300000000-4452a04fd695c4ca4578Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-cb525712066fd306e013Spectrum
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 IDHMDB0040330
FooDB IDFDB020055
Phenol Explorer IDNot Available
KNApSAcK IDC00000838
BiGG IDNot Available
BioCyc ID7-isopropyl-4-methyloxepan-2-ones
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID56140
ChEBI ID50243
PubChem Compound ID62349
Kegg Compound IDC18066
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.