Showing Compound Card for 1-Octanol (CDB000679)

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Record Information
Version1.0
Created at2020-03-19 00:50:45 UTC
Updated at2020-12-07 19:07:40 UTC
CannabisDB IDCDB000679
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Octanol
DescriptionOctanol, also known as capryl alcohol, 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. Thus, octanol is considered to be a fatty alcohol lipid molecule. Octanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octanol occurs naturally in the form of esters in some essential oils. The distribution of a compound between water and octanol is used to calculate the partition coefficient (logP) of that molecule. Water/octanol partitioning is a good approximation of the partitioning between the cytosol and lipid membranes of living systems. Octanol is a colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. It is also one of many compounds derived from tobacco and tobacco smoke and shown to increase the permeability of the membranes of human lung fibroblasts (PMID: 7466833 ). Octanol is one of several alcohols that are found in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-HydroxyoctaneChEBI
1-OctanolChEBI
1-OktanolChEBI
Capryl alcoholChEBI
Caprylic alcoholChEBI
N-Heptyl carbinolChEBI
N-Octan-1-olChEBI
Primary octyl alcoholChEBI
2-Capryl alcoholHMDB
2-OctanolHMDB
2-Octanol ~99%HMDB
Alcohol C-8HMDB
Alfol 8HMDB
DL-2-OctanolHMDB
Dytol m-83HMDB
Emery 3322HMDB
Emery 3324HMDB
Epal 8HMDB
Heptyl carbinolHMDB
Hexyl methyl carbinolHMDB
Lorol 20HMDB
Lorol C8HMDB
N-OctanolHMDB, MeSH
N-Octyl alcoholHMDB, MeSH
N-Octyl-alcoholHMDB
Octan-1-olHMDB
Octan-2-olHMDB
Octan-2-ol 98+ %HMDB
OctilinHMDB
Octyl alcoholHMDB
Octyl alcohol normal-primaryHMDB
Octyl-alcoholHMDB
Prim-N-octyl alcoholHMDB
Sipol L8HMDB
1 OctanolMeSH, HMDB
N OctanolMeSH, HMDB
Alcohol, N-octylMeSH, HMDB
N Octyl alcoholMeSH, HMDB
Chemical FormulaC8H18O
Average Molecular Weight130.23
Monoisotopic Molecular Weight130.1358
IUPAC Nameoctan-1-ol
Traditional Nameoctanol
CAS Registry Number220713-26-8
SMILES
CCCCCCCCO
InChI Identifier
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChI KeyKBPLFHHGFOOTCA-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-15.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.54 mg/mLNot Available
logP3.00HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP3.21ALOGPS
logP2.58ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.54 m³·mol⁻¹ChemAxon
Polarizability17.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-488fab659a66bd1eec352015-03-01View Spectrum
GC-MSoctanol-1, 1 TMS, GC-MS Spectrumsplash10-000i-5900000000-59b9ec306348e1865f09Spectrum
GC-MSoctanol-1, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-526bd5ff898735941865Spectrum
GC-MSoctanol-1, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-ed86628388cb3c552567Spectrum
GC-MSoctanol-1, non-derivatized, GC-MS Spectrumsplash10-0a5c-9000000000-c3c8bc3975b42de9ece6Spectrum
GC-MSoctanol-1, non-derivatized, GC-MS Spectrumsplash10-00di-9100000000-6cd9a9930b3570fde113Spectrum
GC-MSoctanol-1, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-d1965ae83320e5d704c6Spectrum
GC-MSoctanol-1, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-202f21207fb4ff7503dbSpectrum
GC-MSoctanol-1, non-derivatized, GC-MS Spectrumsplash10-000i-5900000000-59b9ec306348e1865f09Spectrum
Predicted GC-MSoctanol-1, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adl-9100000000-a930b6a3804a9883c10fSpectrum
Predicted GC-MSoctanol-1, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9300000000-c58c4bbfb3414d4a8b30Spectrum
Predicted GC-MSoctanol-1, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0a4l-9000000000-6c24a195ead52015ab152012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0a4l-9000000000-ed86628388cb3c5525672012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-0a5c-9000000000-9f096bbb3c502edd6f292012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positivesplash10-00di-9100000000-27b72e14fa035483f4ca2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-052f-9000000000-06bff4e0fa2b050c87a12012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positivesplash10-0a4l-9000000000-202f21207fb4ff7503db2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0229-9100000000-ac105c7dff275f3416fb2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-1900000000-24bea4a886c175a4355e2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4900000000-e8fd8c818d3998e31c152016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-337bc59106cf15871c392016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-2bbe09d1183f75a99bfa2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4900000000-f76124d46e991899a0f72016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r5-9200000000-45e96ca8f6fcb45305f42016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0btc-9100000000-b89aebf429b1da80e4b92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-132eb2286d5aef7930512021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6ab78da72da9f9a3edbf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-aaa4ad827ef171a5b04a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-55c123bd3a973826b51b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-4a26cf419368821c5f092021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, CDCl3, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal Bindings
Protein NameGene NameLocusUniprot IDDetails
Cytochrome P450 4A11CYP4A111p33Q02928 details
Cytochrome P450 4A22CYP4A221p33Q5TCH4 details
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0001183
DrugBank IDDB12452
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012583
KNApSAcK IDC00001264
Chemspider ID932
KEGG Compound IDC00756
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctanol
METLIN ID6063
PubChem Compound957
PDB IDNot Available
ChEBI ID16188
References
General References
  1. Thelestam M, Curvall M, Enzell CR: Effect of tobacco smoke compounds on the plasma membrane of cultured human lung fibroblasts. Toxicology. 1980;15(3):203-17. doi: 10.1016/0300-483x(80)90054-2. [PubMed:7466833 ]
  2. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]