Size | Price | |
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Other Sizes |
ADME/Pharmacokinetics |
Absorption, Distribution and Excretion
The permeability of excised rat skin to 1-hexanol was increased by hydration for the first ten hours, then returned to baseline. The in vitro dermal flux in human skin (epidermis) was reported to be 0.044 mg/sq cm/hr, indicating a low rate of dermal uptake. Metabolism / Metabolites Through successive oxidation processes, 1-hexanol is converted to hexanoic acid, which then undergoes beta-oxidation. 1-Hexanol has a high affinity for ADH /alcohol dehydrogenase/, similar to amyl and n-octyl alcohol, and is a potent inhibitor of ethanol oxidation. 1-Hexanol is metabolized by direct conjugation with glucuronic acid and by oxidation to the carboxylic acid and eventually to carbon dioxide. Metabolic studies in rabbits indicate that oxidation to hexanoic acid is the major pathway, mediated by alcohol dehydrogenase and aldehyde dehydrogenase. Direct conjugation with glucuronic acid is a minor pathway. |
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Toxicity/Toxicokinetics |
Non-Human Toxicity Values
LD50 Mouse oral 1950 mg/kg LD50 Mouse oral 4000 mg/kg LD50 Rat oral 720 mg/kg LD50 Rat oral 4590 mg/kg For more Non-Human Toxicity Values (Complete) data for 1-HEXANOL (9 total), please visit the HSDB record page. |
References | |
Additional Infomation |
Hexanols appears as a clear colorless liquid mixture of isomeric six-carbon alcohols with similar chemical properties. Vapors are heavier than air. Used to make pharmaceuticals and as a solvent.
N-hexanol appears as a clear colorless liquid. Flash point 149 °F. Less dense than water and insoluble in water. Vapors heavier than air. Hexan-1-ol is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite, an antibacterial agent, a fragrance and an alarm pheromone. It is a primary alcohol and a hexanol. 1-Hexanol has been reported in Magnolia officinalis, Pternistria bispina, and other organisms with data available. 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. 1-Hexanol is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Alcohols, C6-9 (annotation moved to). Mechanism of Action ... Ethanol and 1-hexanol were found to have two competing concentration-dependent effects on the Ca(2+)- and phorbol ester- or diacylglycerol-dependent activities of PKCalpha associated with either RhoA or Cdc42, consisting of a potentiation at low alcohol levels and an attenuation of activity at higher levels. Measurements of the Ca(2+), phorbol ester, and diacylglycerol concentration-response curves for Cdc42-induced activation indicated that the activating effect corresponded to a shift in the midpoints of each of the curves to lower activator concentrations, while the attenuating effect corresponded to a decrease in the level of activity induced by maximal activator levels. The presence of ethanol enhanced the interaction of PKCalpha with Cdc42 within a concentration range corresponding to the potentiating effect, whereas the level of binding was unaffected by higher ethanol levels that were found to attenuate activity. Therapeutic Uses Mesh Heading: Anesthetics, Nicotinic antagonists |
Molecular Formula |
C6H14O
|
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Molecular Weight |
102.17
|
Exact Mass |
102.104
|
CAS # |
111-27-3
|
Related CAS # |
1-Hexanol-d13;204244-84-8;1-Hexanol-d11;2159-18-4;1-Hexanol-d3;52598-04-6;1-Hexanol-d5;64118-18-9
|
PubChem CID |
8103
|
Appearance |
Colorless to light yellow liquid
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Density |
0.8±0.1 g/cm3
|
Boiling Point |
158.2±3.0 °C at 760 mmHg
|
Melting Point |
−52 °C(lit.)
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Flash Point |
60.0±0.0 °C
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Vapour Pressure |
0.9±0.6 mmHg at 25°C
|
Index of Refraction |
1.416
|
LogP |
1.94
|
Hydrogen Bond Donor Count |
1
|
Hydrogen Bond Acceptor Count |
1
|
Rotatable Bond Count |
4
|
Heavy Atom Count |
7
|
Complexity |
27.4
|
Defined Atom Stereocenter Count |
0
|
SMILES |
O([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
|
InChi Key |
ZSIAUFGUXNUGDI-UHFFFAOYSA-N
|
InChi Code |
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
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Chemical Name |
hexan-1-ol
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HS Tariff Code |
2934.99.9001
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Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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Solubility (In Vitro) |
Ethanol: 100 mg/mL (978.76 mM)
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Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (24.47 mM) (saturation unknown) in 10% EtOH + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear EtOH stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (24.47 mM) (saturation unknown) in 10% EtOH + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear EtOH stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (24.47 mM) (saturation unknown) in 10% EtOH + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
1 mM | 9.7876 mL | 48.9380 mL | 97.8761 mL | |
5 mM | 1.9575 mL | 9.7876 mL | 19.5752 mL | |
10 mM | 0.9788 mL | 4.8938 mL | 9.7876 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration: mg/mL;
Method for preparing DMSO stock solution: mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation::Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O,mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.