Record Information
Version1.0
Creation date2010-04-08 22:10:31 UTC
Update date2018-05-29 01:02:57 UTC
Primary IDFDB013089
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Acetoxyscirpene-4,15-diol
Description2-Hexenyl butanoate, also known as (e)-2-hexenyl butyrate or fema 3926, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Hexenyl butanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number70402-13-0
Structure
Thumb
Synonyms
SynonymSource
2-Hexenyl butanoic acidGenerator
(2E)-2-Hexenyl butyrateHMDB
(e)-2-Hexen-1-ol, butanoateHMDB
(e)-2-Hexenyl butanoateHMDB
(e)-2-Hexenyl butyrateHMDB
2-Hexenyl ester(Z)-butanoic acidHMDB
FEMA 3926HMDB
trans-2-Hexenyl butanoateHMDB
trans-2-Hexenyl butyrateHMDB
trans-2-Hexenyl N-butyrateHMDB
trans-2-HEXENYLBUTYRATEHMDB
(3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diolHMDB
11'-Hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetic acidGenerator
(3a,4b)-3-Acetoxyscirpene-4,15-diolmanual
3-Acetoxyscirpene-4,15-diolbiospider
Predicted Properties
PropertyValueSource
Water Solubility4.41 g/LALOGPS
logP0.53ALOGPS
logP-0.064ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.51ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.52 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.95 m³·mol⁻¹ChemAxon
Polarizability33.44 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H24O6
IUPAC name11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate
InChI IdentifierInChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3
InChI KeyNFFRTZSZVQIMDJ-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO
Average Molecular Weight324.3689
Monoisotopic Molecular Weight324.1572885
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.95%; H 7.46%; O 29.59%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -11.7 (CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Acetoxyscirpene-4,15-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00du-3981000000-4b3d0372bb25dd3c6674Spectrum
Predicted GC-MS3-Acetoxyscirpene-4,15-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002g-4291200000-377d1cbcbb354bfbdd99Spectrum
Predicted GC-MS3-Acetoxyscirpene-4,15-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0069000000-4cb5715dfafc9651186fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-1494000000-a7912aa2bd1e4b1b706cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9470000000-1bc983cfa72e54e48460Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2069000000-a3625f03328c7f4a26c3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-5393000000-af4aba9897b36e553eb9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-052d99ea358f2383c465Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0029000000-ef8f490d2b19b4246c79Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0098000000-7e9c9a2fe6b2ce028450Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k97-8691000000-ccae418670c4f63445f9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-fdc1f5bf2fb6e471fcb9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-0095000000-0fab9f43e4548f091c8aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gx0-1090000000-592db9b2f315c39b85ccSpectrum
NMRNot Available
ChemSpider ID381884
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID431810
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34576
CRC / DFC (Dictionary of Food Compounds) IDJPF97-A:HOL07-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference