Record Information
Version1.0
Creation date2010-04-08 22:10:15 UTC
Update date2020-09-17 15:35:52 UTC
Primary IDFDB012583
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number111-87-5
Structure
Thumb
Synonyms
SynonymSource
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
1-Octyl alcoholbiospider
Alcohol, n-octylbiospider
FEMA 2800db_source
n-Capryl alcoholbiospider
n-Caprylic alcoholbiospider
n-Octan-1-olbiospider
n-Octanolbiospider
n-Octyl alcoholdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.53 g/LALOGPS
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
Chemical FormulaC8H18O
IUPAC nameoctan-1-ol
InChI IdentifierInChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChI KeyKBPLFHHGFOOTCA-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCO
Average Molecular Weight130.2279
Monoisotopic Molecular Weight130.135765198
Classification
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:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.78%; H 13.93%; O 12.29%DFC
Melting PointMp -16.7°DFC
Boiling PointBp19 98°DFC
Experimental Water Solubility0.54 mg/mL at 25 oCBARTON,AFM (1984)
Experimental logP3.00HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.83DFC
Refractive Indexn20D 1.4295DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-488fab659a66bd1eec352015-03-01View Spectrum
GC-MS1-Octanol, 1 TMS, GC-MS Spectrumsplash10-000i-5900000000-59b9ec306348e1865f09Spectrum
GC-MS1-Octanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-526bd5ff898735941865Spectrum
GC-MS1-Octanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-ed86628388cb3c552567Spectrum
GC-MS1-Octanol, non-derivatized, GC-MS Spectrumsplash10-0a5c-9000000000-c3c8bc3975b42de9ece6Spectrum
GC-MS1-Octanol, non-derivatized, GC-MS Spectrumsplash10-00di-9100000000-6cd9a9930b3570fde113Spectrum
GC-MS1-Octanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-d1965ae83320e5d704c6Spectrum
GC-MS1-Octanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-202f21207fb4ff7503dbSpectrum
GC-MS1-Octanol, non-derivatized, GC-MS Spectrumsplash10-000i-5900000000-59b9ec306348e1865f09Spectrum
Predicted GC-MS1-Octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adl-9100000000-a930b6a3804a9883c10fSpectrum
Predicted GC-MS1-Octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9300000000-c58c4bbfb3414d4a8b30Spectrum
Predicted GC-MS1-Octanol, 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
ChemSpider ID932
ChEMBL IDCHEMBL26215
KEGG Compound IDC00756
Pubchem Compound ID957
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01183
CRC / DFC (Dictionary of Food Compounds) IDHJC69-S:HJC69-S
EAFUS ID2754
Dr. Duke IDN-OCTANOL|OCTANOL|OCTAN-1-OL|1-OCTANOL|N-OCTYL-ALCOHOL
BIGG IDNot Available
KNApSAcK IDC00001264
HET IDOC9
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID111-87-5
GoodScent IDrw1021071
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
chemical
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
metal
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
burnt
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.