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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:18:32 UTC
Update Date2021-10-13 07:10:02 UTC
HMDB IDHMDB0038027
Secondary Accession Numbers
  • HMDB38027
Metabolite Identification
Common Namebeta-Ionyl acetate
Descriptionbeta-Ionyl acetate, also known as b-ionyl acetic acid, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on beta-Ionyl acetate.
Structure
Data?1563863128
Synonyms
ValueSource
b-Ionyl acetateGenerator
b-Ionyl acetic acidGenerator
beta-Ionyl acetic acidGenerator
Β-ionyl acetateGenerator
Β-ionyl acetic acidGenerator
FEMA 3844HMDB
(3E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetic acidGenerator
Chemical FormulaC15H24O2
Average Molecular Weight236.3499
Monoisotopic Molecular Weight236.177630012
IUPAC Name(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate
Traditional Name(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate
CAS Registry Number22030-19-9
SMILES
CC(OC(C)=O)\C=C\C1=C(C)CCCC1(C)C
InChI Identifier
InChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+
InChI KeyWODKSVNXBYBTQC-CMDGGOBGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Cyclofarsesane sesquiterpenoid
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Ionone derivative
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point120.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility0.42 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.890 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP10(5.07) g/LALOGPS
logP10(3.48) g/LChemAxon
logS10(-3.8) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.97 m³·mol⁻¹ChemAxon
Polarizability28.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+159.43331661259
DarkChem[M-H]-154.40331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Ionyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r7-8910000000-c8e7ed604370e1cbe3c32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Ionyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Ionyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 10V, Positive-QTOFsplash10-002r-2950000000-0c62d2bca85bffd3d32e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 20V, Positive-QTOFsplash10-004r-4900000000-ad277f5789059fda86322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 40V, Positive-QTOFsplash10-014l-9500000000-c7a5f680d1004ca29e602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 10V, Negative-QTOFsplash10-000l-3980000000-c804f0e2f67980ea17d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 20V, Negative-QTOFsplash10-052f-7930000000-65afd5b3c1b72c4d18752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 40V, Negative-QTOFsplash10-0a6u-9700000000-1c9a42f5511a48da9db62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 10V, Negative-QTOFsplash10-056r-4900000000-8e1d103587c0b717ccc52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 20V, Negative-QTOFsplash10-0a4i-9200000000-9e00621812485a264f102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 40V, Negative-QTOFsplash10-0a4i-9600000000-141828baa33f12c310082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 10V, Positive-QTOFsplash10-004r-0900000000-4257a1a46c0763c9c5392021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 20V, Positive-QTOFsplash10-0079-4900000000-839d0cef8e237a63c6382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Ionyl acetate 40V, Positive-QTOFsplash10-0ac3-5900000000-4055aa70fe4d28ad76962021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017237
KNApSAcK IDNot Available
Chemspider ID4705180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5797328
PDB IDNot Available
ChEBI ID169755
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015871
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.