| Common Name |
2-Methyloctacosane
| Description |
2-Methyloctacosane is found in alcoholic beverages. 2-Methyloctacosane is present in hop and orange oil2-methyloctacosane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29701 (2-Methyloctacosane)
| Synonyms |
| Value |
Source |
2-Methyl-octacosaneHMDB
IsononacosaneHMDB
| Chemical Formlia |
C29H60
| Average Molecliar Weight |
408.7867
| Monoisotopic Molecliar Weight |
408.46950192
| IUPAC Name |
2-methyloctacosane
| Traditional Name |
2-methyloctacosane
| CAS Registry Number |
1560-98-1
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
| InChI Identifier |
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3
| InChI Key |
YGCGPCUUTAKOEU-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as branched alkanes. These are acyclic branched hydrocarbons having the general formlia CnH2n+2.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Hydrocarbons
| Sub Class |
Saturated hydrocarbons
| Direct Parent |
Branched alkanes
| Alternative Parents |
Not Available
| Substituents |
Branched alkane
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Hydrocarbons (LMFA11000349 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility3.84e-06 mg/mLALOGPS
logP10.89ALOGPS
logP13.2ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count25ChemAxon
Refractivity135.18 m3·mol-1ChemAxon
Polarizability61 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000891
| KNApSAcK ID |
Not Available
| Chemspider ID |
452835
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29701
| Metagene Link |
HMDB29701
| METLIN ID |
Not Available
| PubChem Compound |
519147
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Calcitriol Impurities A
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 16823489