Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:05:47 UTC |
---|
Update date | 2019-11-26 02:59:10 UTC |
---|
Primary ID | FDB003415 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Cyclohexanol |
---|
Description | Cyclohexanol, also known as hexahydrophenol or hexalin, is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Cyclohexanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Cyclohexanol is a camphor, menthol, and phenol tasting compound found in garden tomato (variety), okra, and sweet basil, which makes cyclohexanol a potential biomarker for the consumption of these food products. Cyclohexanol is a non-carcinogenic (not listed by IARC) potentially toxic compound. Cyclohexanol is the organic compound with the formula (CH2)5CHOH. The molecule is related to cyclohexane ring by replacement of one hydrogen atom by a hydroxyl group. This compound exists as a deliquescent colorless solid with a camphor-like odor, which, when very pure, melts near room temperature. Billions of kilograms are produced annually, mainly as a precursor to nylon . |
---|
CAS Number | 108-93-0 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
1-Cyclohexanol | ChEBI | Cyclohexan-1-ol | ChEBI | Cyclohexyl alcohol | ChEBI | Hexahydrophenol | ChEBI | Hexalin | ChEBI | Hydrophenol | ChEBI | Hydroxycyclohexane | ChEBI | Cyclohexanols | MeSH |
|
---|
Predicted Properties | |
---|
Chemical Formula | C6H12O |
---|
IUPAC name | cyclohexanol |
---|
InChI Identifier | InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 |
---|
InChI Key | HPXRVTGHNJAIIH-UHFFFAOYSA-N |
---|
Isomeric SMILES | OC1CCCCC1 |
---|
Average Molecular Weight | 100.1589 |
---|
Monoisotopic Molecular Weight | 100.088815006 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Alcohols and polyols |
---|
Direct Parent | Cyclohexanols |
---|
Alternative Parents | |
---|
Substituents | - Cyclohexanol
- Cyclic alcohol
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic 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 71.95%; H 12.08%; O 15.97% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Bp 161° | DFC |
---|
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 | d204 0.96 | DFC |
---|
Refractive Index | n22D 1.4650 | DFC |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a4l-9000000000-1555bf67071e24eae0d6 | 2014-09-20 | View Spectrum | GC-MS | Cyclohexanol, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-366e255469d84fceed6e | Spectrum | GC-MS | Cyclohexanol, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-6f29b4ae6194ec13d2c2 | Spectrum | GC-MS | Cyclohexanol, non-derivatized, GC-MS Spectrum | splash10-0aou-9000000000-42b2d912cef44647480d | Spectrum | GC-MS | Cyclohexanol, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-f39d1dfb175a6355d672 | Spectrum | Predicted GC-MS | Cyclohexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9000000000-1539ec971ec7835b58fe | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f89-9700000000-ae98e59480b187853035 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-9300000000-ad7bb23c95dc628dd211 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-6905c8d5dd98e0e757a8 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-a7ca1a2e535fafca92bb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-92c26bbdf488a16a526b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00l2-9000000000-00ba42af5fc8b549665e | 2016-08-03 | View Spectrum |
|
---|
NMR | Type | Description | | View |
---|
1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | | Spectrum |
|
---|
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 | CXZ69-U:CXZ69-U |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | CYCLOHEXANOL |
---|
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 | rw1017341 |
---|
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 |
---|
camphor |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| menthol |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| phenol |
- 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).
|
---|