1-Hexanol
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Basic Info
| Common Name | 1-Hexanol(F05595) |
| 2D Structure | |
| Description | 1-Hexanol is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry. |
| FRCD ID | F05595 |
| CAS Number | 111-27-3 |
| PubChem CID | 8103 |
| Formula | C6H14O |
| IUPAC Name | hexan-1-ol |
| InChI Key | ZSIAUFGUXNUGDI-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 |
| Canonical SMILES | CCCCCCO |
| Isomeric SMILES | CCCCCCO |
| Wikipedia | 1-Hexanol |
| Synonyms |
Hexan-1-ol
1-Hydroxyhexane
1-Hexanol
Hexyl alcohol
111-27-3
HEXANOL
n-Hexanol
n-Hexyl alcohol
1-Hexyl alcohol
Amylcarbinol
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.177 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 27.4 |
| Monoisotopic Mass | 102.104 |
| Exact Mass | 102.104 |
| XLogP | 2 |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9579 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.7688 |
| P-glycoprotein Substrate | Non-substrate | 0.6180 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9201 |
| Non-inhibitor | 0.9092 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8735 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7017 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7931 |
| CYP450 2D6 Substrate | Non-substrate | 0.8437 |
| CYP450 3A4 Substrate | Non-substrate | 0.7094 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8798 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9262 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9330 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9142 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8928 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8578 |
| Non-inhibitor | 0.7525 | |
| AMES Toxicity | Non AMES toxic | 0.9872 |
| Carcinogens | Non-carcinogens | 0.5579 |
| Fish Toxicity | High FHMT | 0.7423 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8899 |
| Honey Bee Toxicity | High HBT | 0.6964 |
| Biodegradation | Ready biodegradable | 0.8849 |
| Acute Oral Toxicity | III | 0.8548 |
| Carcinogenicity (Three-class) | Non-required | 0.7292 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9473 | LogS |
| Caco-2 Permeability | 1.3872 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5561 | LD50, mol/kg |
| Fish Toxicity | 1.2558 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7150 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Fluorescence method for quickly detecting ochratoxin A in flour and beer using nitrogen doped carbon dots and silver nanoparticles. | Talanta | 2018 May 15 | 29501165 |
| Differentiation of Rums Produced from Sugar Cane Juice (Rhum Agricole) from Rums Manufactured from Sugar Cane Molasses by a Metabolomics Approach. | J Agric Food Chem | 2018 Mar 21 | 29455529 |
| Exploring a volatomic-based strategy for a fingerprinting approach of Vacciniumpadifolium L. berries at different ripening stages. | Food Chem | 2018 Apr 15 | 29287355 |
| Characteristic Flavor of Traditional Soup Made by Stewing Chinese Yellow-Feather Chickens. | J Food Sci | 2017 Sep | 28732107 |
| Optimization of enzymatic esterification of dihydrocaffeic acid with hexanol inionic liquid using response surface methodology. | Chem Cent J | 2017 May 26 | 29086827 |
| Metabolome based volatiles profiling in 13 date palm fruit varieties from Egyptvia SPME GC-MS and chemometrics. | Food Chem | 2017 Feb 15 | 27664623 |
| An evaporation-assisted dispersive liquid-liquid microextraction technique as asimple tool for high performance liquid chromatography tandem-mass spectrometrydetermination of insecticides in wine. | J Chromatogr A | 2017 Aug 25 | 28728929 |
| Effect of Raw Material, Pressing and Glycosidase on the Volatile CompoundComposition of Wine Made From Goji Berries. | Molecules | 2016 Oct 2 | 27706098 |
| The Changes in Color, Soluble Sugars, Organic Acids, Anthocyanins and AromaComponents in "Starkrimson" during the Ripening Period in China. | Molecules | 2016 Jun 22 | 27338331 |
| Rapid detection of volatile compounds in apple wines using FT-NIR spectroscopy. | Food Chem | 2016 Jan 1 | 26213028 |
| Effect of Selected Volatiles on Two Stored Pests: The Fungus Fusarium verticillioides and the Maize Weevil Sithophilus zeamais. | J Agric Food Chem | 2015 Sep 9 | 26257042 |
| Pomegranate juice adulteration by addition of grape or peach juices. | J Sci Food Agric | 2014 Mar 15 | 23847043 |
| Vortex-assisted liquid-liquid microextraction coupled with high performance liquid chromatography for the determination of furfurals and patulin in fruit juices. | Talanta | 2014 Mar | 24468341 |
| Evolution of the aroma volatiles of pear fruits supplemented with fatty acidmetabolic precursors. | Molecules | 2014 Dec 2 | 25474290 |
| Flavor of cold-hardy grapes: impact of berry maturity and environmentalconditions. | J Agric Food Chem | 2013 Nov 6 | 24151907 |
| Influence of cultivation parameters on the composition of volatile compounds and physico-chemical characteristics of kiwi fruit. | J Sci Food Agric | 2013 Feb | 22936621 |
| Bioproduction of food additives hexanal and hexanoic acid in a microreactor. | Appl Biochem Biotechnol | 2013 Dec | 24043452 |
| Functional characterization of SlscADH1, a fruit-ripening-associated short-chain alcohol dehydrogenase of tomato. | J Plant Physiol | 2012 Oct 15 | 22818888 |
| Evaluation of the use of Syzygium cumini fruit extract as an antioxidant additivein orange juice and its sensorial impact. | Int J Food Sci Nutr | 2012 May | 21981004 |
| Effect of enzyme activity and frozen storage on jalapeño pepper volatiles byselected ion flow tube-mass spectrometry. | J Food Sci | 2010 Nov-Dec | 21535582 |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expression in various biological processes. The RAR/RXR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5. The high affinity ligand for RXRs is 9-cis retinoic acid. RXRA serves as a common heterodimeric partner for a number of nuclear receptors. The RXR/RAR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5. In the absence of ligand, the RXR-RAR heterodimers associate with a multiprotein complex containing transcription corepressors that induce histone acetylation, chromatin condensation and transcriptional suppression. On ligand binding, the corepressors dissociate from the receptors and associate with the coactivators leading to transcriptional activation. The RXRA/PPARA heterodimer is required for PPARA transcriptional activity on fatty acid oxidation genes such as ACOX1 and the P450 system genes.
- Gene Name:
- RXRA
- Uniprot ID:
- P19793
- Molecular Weight:
- 50810.835 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]