Record Information
Version1.0
Creation date2010-04-08 22:10:21 UTC
Update date2019-11-26 03:07:34 UTC
Primary IDFDB012764
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Octadecanol
DescriptionSolidifying agent for margarine and other foods containing semi-solid fats. Generally recognised as safe (GRAS) status in the USA Stearyl alcohol (also known as octadecyl alcohol or 1-octadecanol) is a substance prepared from stearic acid by the process of catalytic hydrogenation. It is a fatty alcohol. It has a wide range of uses as an ingredient in lubricants, resins, perfumes and cosmetics. It is used as an emollient, emulsifier, and thickener in ointments of various sorts, and is widely used as a hair coating in shampoos and hair conditioners. 1-Octadecanol is found in soft-necked garlic and potato.
CAS Number112-92-5
Structure
Thumb
Synonyms
SynonymSource
1-HydroxyoctadecaneChEBI
1-OctadecanolChEBI
N-1-OctadecanolChEBI
N-OctadecanolChEBI
N-Octadecyl alcoholChEBI
Stearyl alcoholChEBI
StearylalkoholChEBI
Octadecan-1-olHMDB
Alcohol stearylicusHMDB
Alfol 18HMDB
Atalco SHMDB
Octadecanol NFHMDB
Octadecyl alcoholHMDB
StearalHMDB
Stearic alcoholHMDB
StearolHMDB
Stearyl alcohol pureHMDB
C18 alcoholbiospider
n-1-Octadecanolbiospider
N-octadecanolbiospider
N-octadecyl alcoholbiospider
Octadecanolbiospider
Octanodecanolbiospider
Steraffinebiospider
Predicted Properties
PropertyValueSource
Water Solubility5.2e-05 g/LALOGPS
logP8.27ALOGPS
logP7.03ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity86.55 m³·mol⁻¹ChemAxon
Polarizability38.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H38O
IUPAC nameoctadecan-1-ol
InChI IdentifierInChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
InChI KeyGLDOVTGHNKAZLK-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCO
Average Molecular Weight270.4937
Monoisotopic Molecular Weight270.292265838
Classification
Description belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain 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

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 79.93%; H 14.16%; O 5.91%DFC
Melting PointMp 59.4-59.8°DFC
Boiling PointBp15 210°DFC
Experimental Water Solubility1.1e-06 mg/mL at 25 oCYALKOWSKY,SH & VALVANI,SC (1980)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-004i-9505000000-d69a3d5dc9469813c3eaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-f288a18a6df1296b18beJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9100000000-ef18c1dfe45ef2070173JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-004i-9505000000-d69a3d5dc9469813c3eaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f9j-9703000000-701cb0c2d83164bde2ddJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-5940000000-062625d0a206d7fb18cdJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9751000000-65a6a8ff9989fd5c127bJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-014i-0290000000-9688b7c87e601e496fddJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-00or-9400000000-6fd41093c532a09a9f03JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-004i-9000000000-b13f813efb4bd06991a7JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positivesplash10-052f-9000000000-f288a18a6df1296b18beJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0a5c-9100000000-3fcdbbf1125eb4dc0bb5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0090000000-faeda7f0e485dafd8e76JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-4590000000-935f6099331b8f9b8e90JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9620000000-46019e66a566afdec20eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-1ded600ce853d9f6a61bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-8cec2e360cb361b0157bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9f-8970000000-eb74591d5b40e712980aJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a5c-9100000000-92cb2d6dbb9a8285a5acJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID7928
ChEMBL IDCHEMBL24640
KEGG Compound IDD01924
Pubchem Compound ID8221
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02350
CRC / DFC (Dictionary of Food Compounds) IDHKR42-J:HKR42-J
EAFUS ID3542
Dr. Duke IDOCTADECAN-1-OL|OCTADECANOL
BIGG IDNot Available
KNApSAcK IDC00029422
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID112-92-5
GoodScent IDrw1155941
SuperScent IDNot Available
Wikipedia IDOctadecan-1-ol
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
Enzymes
NameGene NameUniProt ID
Fatty acyl-CoA reductase 2FAR2Q96K12
Acyl-CoA wax alcohol acyltransferase 2AWAT2Q6E213
Fatty acyl-CoA reductase 1FAR1Q8WVX9
Acyl-CoA wax alcohol acyltransferase 1AWAT1Q58HT5
Pathways
NameSMPDB LinkKEGG Link
Plasmalogen SynthesisSMP00479 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
oil
  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
bland
  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).