Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:12:06 UTC |
---|
Update date | 2018-05-29 01:22:55 UTC |
---|
Primary ID | FDB015871 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Sesquicineol |
---|
Description | Sesquicineol belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on Sesquicineol. |
---|
CAS Number | 90131-02-5 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C15H26O |
---|
IUPAC name | 1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octane |
---|
InChI Identifier | InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3 |
---|
InChI Key | BAQRIYKLDIPFQB-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)=CCCC1(C)OC2(C)CCC1CC2 |
---|
Average Molecular Weight | 222.3663 |
---|
Monoisotopic Molecular Weight | 222.198365454 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Oxanes |
---|
Sub Class | Not Available |
---|
Direct Parent | Oxanes |
---|
Alternative Parents | |
---|
Substituents | - Oxane
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Source: Biological location: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Sesquicineol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-9820000000-cb1899f7d3642d81bc22 | Spectrum | Predicted GC-MS | Sesquicineol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1290000000-703873260a1d72003a76 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xr-5950000000-a0368877e3ddbd006a78 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9600000000-6b3e40b6d68df10c9288 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-807b2757d3268b602774 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-4ffa64cda84a0fbb1cb2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kg9-2920000000-efa42f5f5b1a5c649f2d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2590000000-4d9084bd27124c95d8e0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001l-9110000000-0f92ffaa130fe30067f4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-9000000000-3792bd4f5d313bbf5e0d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0190000000-3627d8cd32c757adc546 | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 302913 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 341779 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB36908 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | KKF93-Y:KKF93-Y |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00011918 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|