Record Information
Version1.0
Creation date2010-04-08 22:07:27 UTC
Update date2015-10-09 22:33:27 UTC
Primary IDFDB007106
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEicosan-1-ol
DescriptionArachidyl alcohol, also 1-icosanol, is a waxy substance used as an emollient in cosmetics. It is a straight-chain fatty alcohol.; Arachidyl alcohol, also 1-icosanol, is a waxy substance used as an emollient in cosmetics. It is a straight-chain fatty alcohol.; ; from wikipedia
CAS Number629-96-9
Structure
Thumb
Synonyms
SynonymSource
1-Eicosanolbiospider
1-Icosanolbiospider
1-Icosanol (acd/name 4.0)HMDB
1-Prydroxyeicosanebiospider
Arachic alcoholbiospider
Arachidic alcoholbiospider
ARACHIDIC ALCOHOL, 99%biospider
Arachidyl alcoholbiospider
Arachinyl alcoholbiospider
Eicosan-1-olbiospider
Eicosanolbiospider
Eicosanol-(1)biospider
Eicosyl alcoholbiospider
icosan-1-olbiospider
Icosanolbiospider
n-1-Eicosanolbiospider
N-EicosanolHMDB
Pri-n-eicosyl alcoholbiospider
Predicted Properties
PropertyValueSource
Water Solubility2.7e-05 g/LALOGPS
logP8.9ALOGPS
logP7.92ChemAxon
logS-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 Count18ChemAxon
Refractivity95.75 m³·mol⁻¹ChemAxon
Polarizability42.94 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC20H42O
IUPAC nameicosan-1-ol
InChI IdentifierInChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3
InChI KeyInChIKey=BTFJIXJJCSYFAL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCO
Average Molecular Weight299
Monoisotopic Molecular Weight298
Classification
DescriptionThis compound belongs to the class of chemical entities known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassFatty Acyls
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point66.1 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
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 Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0a4i-5409000000-bcc2ca6cbba222bc03edView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0a4i-5409000000-bcc2ca6cbba222bc03edView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-4960000000-fc6270c38051629a7296View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9651000000-0e70ff07652beeafeb17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0090000000-08798f344bb713c4c3c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3490000000-4bed532a3e1541b9e4d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9750000000-a204caab6e6a6561e0a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-d3a8abd3d7e3c54c969fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-f77972729fcd30226947View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mp-8790000000-4dd3883951c290d5d68fView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a5c-9100000000-f0f5bfb9ac4264e2cd89View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID11898
ChEMBL IDCHEMBL451717
KEGG Compound IDNot Available
Pubchem Compound ID12404
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11619
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDEICOSAN-1-OL|ARACHIDYL-ALCOHOL|EICOSANOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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 / Bioactivities
DescriptorIDDefinitionReference
cancer preventive35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
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).