1-OCTANOL (CHEM006959)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:19:52 UTC
Update Date2016-11-09 01:09:50 UTC
Accession NumberCHEM006959
Identification
Common Name1-OCTANOL
ClassSmall Molecule
DescriptionAn octanol carrying the hydroxy group at position 1.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical 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 Mass130.228 g/mol
Monoisotopic Mass130.136 g/mol
CAS Registry Number111-87-5
IUPAC Nameoctan-1-ol
Traditional Nameoctanol
SMILESCCCCCCCCO
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-000i-5900000000-59b9ec306348e1865f09Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-526bd5ff898735941865Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-ed86628388cb3c552567Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9000000000-c3c8bc3975b42de9ece6Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-9100000000-6cd9a9930b3570fde113Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-d1965ae83320e5d704c6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-202f21207fb4ff7503dbSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-5900000000-59b9ec306348e1865f09Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9100000000-a930b6a3804a9883c10fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-c58c4bbfb3414d4a8b30Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0a4l-9000000000-6c24a195ead52015ab15Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0a4l-9000000000-ed86628388cb3c552567Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-0a5c-9000000000-9f096bbb3c502edd6f29Spectrum
LC-MS/MSLC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positivesplash10-00di-9100000000-27b72e14fa035483f4caSpectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-052f-9000000000-06bff4e0fa2b050c87a1Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positivesplash10-0a4l-9000000000-202f21207fb4ff7503dbSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0229-9100000000-ac105c7dff275f3416fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-1900000000-24bea4a886c175a4355eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4900000000-e8fd8c818d3998e31c15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-337bc59106cf15871c39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-2bbe09d1183f75a99bfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4900000000-f76124d46e991899a0f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r5-9200000000-45e96ca8f6fcb45305f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0btc-9100000000-b89aebf429b1da80e4b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-132eb2286d5aef793051Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6ab78da72da9f9a3edbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-aaa4ad827ef171a5b04aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-55c123bd3a973826b51bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-4a26cf419368821c5f09Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-488fab659a66bd1eec35Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB12452
HMDB IDHMDB0001183
FooDB IDFDB012583
Phenol Explorer IDNot Available
KNApSAcK IDC00001264
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6063
PDB IDNot Available
Wikipedia LinkOctanol
Chemspider ID932
ChEBI ID16188
PubChem Compound ID957
Kegg Compound IDC00756
YMDB IDYMDB00808
ECMDB IDECMDB01183
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21485271
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24290301
3. Hagiwara, Nobue; Takahashi, Shigetoshi; Shibano, Toshishige. n-Octanol. Jpn. Tokkyo Koho (1977), 3 pp.
4. Hagiwara, Nobue; Takahashi, Shigetoshi; Shibano, Toshishige. n-Octanol. Jpn. Tokkyo Koho (1977), 3 pp.
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18. Shun-xing L, Nan-sheng D, Feng-ying Z: Effect of digestive site acidity and compatibility on the species, lipopily and bioavailability of iron, manganese and zinc in Prunus persica Batsch and Carthamus tinctorus. Bioorg Med Chem Lett. 2004 Jan 19;14(2):505-10.
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22. Stafford RG, Mehta M, Kemppainen BW: Comparison of the partition coefficient and skin penetration of a marine algal toxin (lyngbyatoxin A). Food Chem Toxicol. 1992 Sep;30(9):795-801.
23. Makino K, Masuda Y, Gotoh S: [Measurement of regional cerebral blood flow using one-point arterial blood sampling and microsphere model with 123I-IMP: correction of one-point arterial sampling count by whole brain count ratio]. Kaku Igaku. 1998 Jul;35(6):405-12.
24. Zuo Y, Yeh JZ, Narahashi T: Octanol modulation of neuronal nicotinic acetylcholine receptor single channels. Alcohol Clin Exp Res. 2004 Nov;28(11):1648-56.
25. 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.