Record Information
Version1.0
Creation date2010-04-08 22:13:13 UTC
Update date2019-11-26 03:14:59 UTC
Primary IDFDB017638
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namexi-3-Methylpentacosane
DescriptionIsolated from hop oil (Humulus lupulus) and orange oil (Citrus sinensis). xi-3-Methylpentacosane is found in alcoholic beverages and citrus.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Predicted PropertiesNot Available
Chemical FormulaC26H54
IUPAC name
InChI IdentifierInChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3
InChI KeyVNSJCJLDAGMPAO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCC(C)CC
Average Molecular Weight366.707
Monoisotopic Molecular Weight366.422551728
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 85.16%; H 14.84%DFC
Melting PointNot Available
Boiling PointBp 248-10°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID164227
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID189001
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38309
CRC / DFC (Dictionary of Food Compounds) IDFHW04-H:KYN82-C
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