Record Information
Version1.0
Creation date2010-04-08 22:10:47 UTC
Update date2019-11-26 03:08:36 UTC
Primary IDFDB013565
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCapillene
DescriptionCapillene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Capillene has been detected, but not quantified in, herbs and spices. This could make capillene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Capillene.
CAS Number520-74-1
Structure
Thumb
Synonyms
SynonymSource
2,4-Hexadiynyl-benzeneHMDB
2,4-Hexadiynylbenzene, 9ciHMDB
AgropyreneHMDB
CapillenHMDB
CapillineHMDB
2,4-Hexadiynylbenzene, 9CIdb_source
Benzene, 2,4-hexadiynyl-biospider
Capillenedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.44ALOGPS
logP3.88ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.83 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H10
IUPAC namehexa-2,4-diyn-1-ylbenzene
InChI IdentifierInChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3
InChI KeyWXQYRBLGGSLJHA-UHFFFAOYSA-N
Isomeric SMILESCC#CC#CCC1=CC=CC=C1
Average Molecular Weight154.2078
Monoisotopic Molecular Weight154.07825032
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Acetylene
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 93.46%; H 6.54%DFC
Melting PointFp 0°DFC
Boiling PointBp1 101-103°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd220 0.98DFC
Refractive Indexn22D 1.5810DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCapillene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0w2l-6900000000-466dbcda9cd8893ed88fSpectrum
Predicted GC-MSCapillene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-3add4f76e9a8670f90baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-94b55e48c3ffdc9c6ab7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ftf-9300000000-bf0aeca646ed1e1c3579Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-9d61143f0c2a2bc735e5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-658848aab699ba938ad9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-4db64153b469187f4043Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9200000000-41aa349d192ebbe5f982Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ffx-9300000000-357c303ca0471cf02958Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w4i-9300000000-3fb3aee9cccb8208bee0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-8b214a52c8e78f3210f4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3900000000-55b165c2f376a4848b4bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-7900000000-68698216c331fa7968ebSpectrum
NMRNot Available
ChemSpider ID2340790
ChEMBL IDNot Available
KEGG Compound IDC16927
Pubchem Compound ID3083613
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34968
CRC / DFC (Dictionary of Food Compounds) IDJFG79-J:JFG79-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000329
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