Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:11:34 UTC |
---|
Update date | 2019-11-26 03:11:02 UTC |
---|
Primary ID | FDB014958 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 4-Thujanol |
---|
Description | 4-thujanol, also known as sabinenehydrate, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. 4-thujanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-thujanol is an eucalyptus, green, and minty tasting compound and can be found in a number of food items such as spearmint, cornmint, winter savory, and mandarin orange (clementine, tangerine), which makes 4-thujanol a potential biomarker for the consumption of these food products. |
---|
CAS Number | 546-79-2 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Sabinene hydric acid | Generator | Sabinenehydrate | MeSH | 2-Methyl-5-(1-methylethyl)bicyclo(3.1.0)hexan-2-ol | MeSH | 2-Methyl-5-(1-methylethyl)bicyclo[3.1.0]hexan-2-ol, 9CI | db_source | 5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol | db_source | FEMA 3239 | db_source | Sabina hydrate | db_source | Sabinene hydrate | db_source |
|
---|
Predicted Properties | |
---|
Chemical Formula | C10H18O |
---|
IUPAC name | 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol |
---|
InChI Identifier | InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3 |
---|
InChI Key | KXSDPILWMGFJMM-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)C12CC1C(C)(O)CC2 |
---|
Average Molecular Weight | 154.2493 |
---|
Monoisotopic Molecular Weight | 154.135765198 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Bicyclic monoterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Bicyclic monoterpenoid
- Thujane monoterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 77.87%; H 11.76%; O 10.37% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0900000000-bb4d810a903b49168645 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-3900000000-86e0dbc0c378d01fe9ab | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05gr-9600000000-5d9c2e6a315957147392 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-e9344613e0d30c201ac7 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-f35baa9b2bece161cc90 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0k9i-4900000000-18c55cbbe6856fe13652 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052e-8900000000-0f282cd4bfdb147f6751 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9300000000-35cb41d240c8e510afd7 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-85ade551b4aacc4fd8e0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-d2363ae8d4dbdcccda80 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-d2363ae8d4dbdcccda80 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0900000000-f0b940d91fca8f32df51 | Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | JXM56-A:JXM56-A |
---|
EAFUS ID | 3670 |
---|
Dr. Duke ID | SABINENE-HYDRATE|THUJANOL-4 |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1035671 |
---|
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 |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Flavor | Citations |
---|
minty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| eucalyptus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| terpene |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|