Octanol

Information about Octanol

Octanol

IUPAC name	1-octanol
Other names	capryl alcohol octyl alcohol
Identifiers
CAS number	111-87-5
SMILES	CCCCCCCCO
Properties
Molecular formula	C₈H₁₈O
Molar mass	130.23 g/mol
Density	0.824 g/cm³
Melting point	-16 °C
Boiling point	195 °C
Except where noted otherwise, data are given for materials in their standard state (at 25 C, 100 kPa)

Octanol is a straight chain fatty alcohol with eight carbon atoms and the molecular formula CH₃(CH₂)₇OH. Although the term octanol usually refers exclusively to the primary alcohol 1-octanol, there are other less common isomers of octanol such as the secondary alcohols 2-octanol, 3-octanol and 4-octanol.

Octanol occurs naturally in the form of esters in some essential oils. The primary use of octanol is in the manufacture of various esters (both synthetic and naturally occurring), such as octyl acetate, which are used in perfumery and flavors. Other uses include experimental medical applications utilizing octanol to control certain types of involuntary tremors.^[1]

Water/ octanol partitioning

Octanol and water are immiscible. The distribution of a compound between water and octanol is used to calculate the partition coefficient 'P' of that molecule (often expressed as its logarithm to the base 10, log P). Water/ octanol partitioning is a good approximation of the partitioning between the cytosol and lipid membranes of living systems.

Many dermal absorption models consider the stratum corneum/ water partition coefficient to be well approximated by a function of the water/ octanol partition coefficient of the form ^[2]:

$\text{[math]}$

Where a and b are constants, $\text{[math]}$ is the stratum corneum/ water partition coefficient, and $\text{[math]}$ is the water/ octanol partition coefficient. The values of a and b vary between papers, but Cleek & Bunge ^[3] have reported the values a=0, b=0.74.

References

1. ^ ClinicalTrials.gov NCT00102596
2. ^ McCarley KD, Bunge AL (2001). "Pharmacokinetic Models of Dermal Absorption". Journal of Pharmaceutical Sciences 90 (11): 1699-1719. PMID 11745728.
3. ^ Cleek RL, Bunge AL (1993). "A new method for estimating dermal absorption from chemical exposure. 1. General approach.". Pharmaceutical Research 10 (4): 497-506. PMID 8483831.

• • [ e] Alcohols
Primary alcohols	Methanol • Ethanol • Propan-1-ol • Butanol • Isobutanol • 1-Pentanol • 1-Hexanol • 1-Heptanol • Octanol • Nonanol • Decanol • Dodecanol • 1-Tetradecanol • Cetyl alcohol • Stearyl alcohol
Secondary alcohols	Isopropyl alcohol • 2-Butanol • 2-Hexanol
Tertiary alcohols	tert-Butanol

IUPAC nomenclature is a system of naming chemical compounds and of describing the science of chemistry in general. It is developed and kept up to date under the auspices of the International Union of Pure and Applied Chemistry (IUPAC).
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CAS registry numbers are unique numerical identifiers for chemical compounds, polymers, biological sequences, mixtures and alloys. They are also referred to as CAS numbers, CAS RNs or CAS #s.
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smiles

File extension: .smi
Type of format: chemical file format

The simplified molecular input line entry specification or SMILES
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A chemical formula is a concise way of expressing information about the atoms that constitute a particular chemical compound. A chemical formula is also a short way of showing how a chemical reaction occurs.
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Molar mass, symbol M,^[1] is the mass of one mole of a substance (chemical element or chemical compound).^[2] It is a physical property which is characteristic of each pure substance.
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In physics, density is mass m per unit volume V—how heavy something is compared to its size. A small, heavy object, such as a rock or a lump of lead, is denser than a lighter object of the same size or a larger object of the same weight, such as pieces of
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. Although the phrase would suggest a specific temperature and is commonly and incorrectly used as such in most textbooks and literature, most crystalline compounds
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boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid.^[1]^[2]^[3]^[4]
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standard state of a material is its state at 1 bar (100 kilopascals exactly). This pressure was changed from 1 atm (101.325 kilopascals) by IUPAC in 1990.^[1] The standard state of a material can be defined at any given temperature, most commonly 25 degrees Celsius,
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Fatty alcohols are aliphatic alcohols derived from natural fats and oils, originating in plants, but also synthesized in animals and algae. Their importance in nutrition and health has been overlooked, and is only now being realized, as they are closely related to fatty acids,
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4, 2
(mildly acidic oxide)
Electronegativity 2.55 (Pauling scale)
Ionization energies
(more) 1st: 1086.5 kJmol⁻¹
2nd: 2352.6 kJmol⁻¹
3rd: 4620.5 kJmol⁻¹

Atomic radius 70 pm
Atomic radius (calc.
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atom (Greek ἄτομος or átomos meaning "indivisible") is the smallest particle still characterizing a chemical element.
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alcohol is any organic compound in which a hydroxyl group (-OH) is bound to a carbon atom of an alkyl or substituted alkyl group. The general formula for a simple acyclic alcohol is C_nH_2n+1OH.
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Esters are a class of chemical compounds and functional groups. Esters consist of an inorganic or organic acid in which at least one -OH (hydroxy) group is replaced by an -O-alkyl (alkoxy) group.
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Octyl acetate or Octyl Ethanoate is an ester that is formed from octanol (octyl alcohol) and acetic acid. It has a fruity orange aroma. It has a refractive index of 1.392 to 1.492 @ 20 °C.
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Water is a common chemical substance that is essential to all known forms of life.^[1] In typical usage, water refers only to its liquid form or state, but the substance also has a solid state, ice, and a gaseous state, water vapor.
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Miscibility is a term in chemistry that refers to the property of liquids to mix in all proportions, forming a homogeneous solution. In principle, the term applies also to other phases (solids and gases), but the main focus on the solubility of one liquid in another.
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In the fields of organic and medicinal chemistry, a partition or distribution coefficient (K_D) is the ratio of concentrations of a compound in the two phases of a mixture of two immiscible solvents at equilibrium.
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The cytosol (cf. cytoplasm, which also includes the organelles) is the internal fluid of the cell, and a portion of cell metabolism occurs here. Proteins within the cytosol play an important role in signal transduction pathways and glycolysis.
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Lipids can be broadly defined as any fat-soluble (hydrophobic), naturally-occurring molecules. The term is more-specifically used to refer to fatty-acids and their derivatives (including tri-, di-, and monoglycerides and phospholipids) as well as other fat-soluble sterol-containing
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See also:

A biological membrane or biomembrane is an enclosing or separating tissue which acts as a barrier within or around a cell.
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The stratum corneum ("horny layer") is the outermost layer of the epidermis (the outermost layer of the skin). It is composed mainly of dead cells that lack nuclei. As these dead cells slough off, they are continuously replaced by new cells from the stratum germinativum (basale).
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National Institutes of Health (NIH) is an agency of the United States Department of Health and Human Services and is the primary agency of the United States government responsible for biomedical research.
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Methanol, also known as methyl alcohol, carbinol, wood alcohol, wood naptha or wood spirits, is a chemical compound with chemical formula CH₃OH.
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Ethanol, also known as ethyl alcohol, drinking alcohol or grain alcohol, is a flammable, colorless, slightly toxic chemical compound, and is best known as the alcohol found in alcoholic beverages.
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Propan-1-ol is a primary alcohol with the formula CH₃CH₂CH₂OH. It is also known as 1-propanol, 1-propyl alcohol, n-propyl alcohol, or simply propanol. It is an isomer of propan-2-ol.
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Butanol or butyl alcohol (sometimes also called biobutanol when produced biologically), is a primary alcohol with a 4 carbon structure and the molecular formula of C₄H₁₀O.
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Isobutanol (IUPAC nomenclature: 2-methyl-propan-1-ol; also known as 2-methylpropyl alcohol, among other names) is a colorless, flammable, organic compound with a characteristic smell. Its isomers are 1-butanol, 2-butanol and tert-butanol.
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