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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:42 UTC
Update Date2019-07-23 06:24:23 UTC
HMDB IDHMDB0037627
Secondary Accession Numbers
  • HMDB37627
Metabolite Identification
Common NameBenzyl tiglate
DescriptionBenzyl tiglate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl tiglate has been detected, but not quantified in, cloves (Syzygium aromaticum). This could make benzyl tiglate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl tiglate.
Structure
Data?1563863063
Synonyms
ValueSource
Benzyl tiglic acidGenerator
FEMA 3330HMDB
Benzyl (2Z)-2-methylbut-2-enoic acidGenerator
Chemical FormulaC12H14O2
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
IUPAC Namebenzyl (2Z)-2-methylbut-2-enoate
Traditional Namebenzyl (2Z)-2-methylbut-2-enoate
CAS Registry Number37576-88-8
SMILES
C\C=C(\C)C(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3-
InChI KeyQRGSTISKDZCDHV-KMKOMSMNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP10(3.35) g/LALOGPS
logP10(3.42) g/LChemAxon
logS10(-3.2) g/LALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.7 m³·mol⁻¹ChemAxon
Polarizability21.43 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]+146.69931661259
DarkChem[M-H]-143.71331661259

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDFDB016741
KNApSAcK IDC00048327
Chemspider ID4519666
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368342
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .