Record Information
Version1.0
Creation date2010-04-08 22:12:58 UTC
Update date2015-07-20 23:36:40 UTC
Primary IDFDB017237
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Ionyl acetate
Description(3E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate, also known as (3e)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate or (3e)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units (3E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number22030-19-9
Structure
Thumb
Synonyms
SynonymSource
(3E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetic acidGenerator
b-Ionyl acetateHMDB
FEMA 3844HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP5.07ALOGPS
logP3.48ChemAxon
logS-3.8ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H24O2
IUPAC name(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate
InChI IdentifierInChI=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
Isomeric SMILESCC(OC(C)=O)\C=C\C1=C(C)CCCC1(C)C
Average Molecular Weight236.3499
Monoisotopic Molecular Weight236.177630012
Classification
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

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.23%; H 10.23%; O 13.54%DFC
Melting PointNot Available
Boiling PointBp2 120°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd194 0.94DFC
Refractive Indexn19D 1.4765DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r7-8910000000-c8e7ed604370e1cbe3c3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002r-2950000000-0c62d2bca85bffd3d32eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004r-4900000000-ad277f5789059fda8632JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9500000000-c7a5f680d1004ca29e60JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-3980000000-c804f0e2f67980ea17d7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-7930000000-65afd5b3c1b72c4d1875JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9700000000-1c9a42f5511a48da9db6JSpectraViewer
ChemSpider ID4705180
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5797328
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38027
CRC / DFC (Dictionary of Food Compounds) IDKCN48-Y:KWO81-S
EAFUS ID1809
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015871
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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