Caprylic alcohol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Caprylic alcohol
Accession Number
DB12452
Type
Small Molecule
Groups
Investigational
Description

Caprylic alcohol has been used in trials studying the treatment of Essential Tremor.

Structure
Thumb
Synonyms
  • 1-Octanol
External IDs
CO-898 / FEMA NO. 2800 / KALCOHL-0898 / LOROL C 8-98 / NSC-9823
Categories
UNII
NV1779205D
CAS number
111-87-5
Weight
Average: 130.2279
Monoisotopic: 130.135765198
Chemical Formula
C8H18O
InChI Key
KBPLFHHGFOOTCA-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
IUPAC Name
octan-1-ol
SMILES
CCCCCCCCO

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0001183
KEGG Compound
C00756
PubChem Compound
957
PubChem Substance
347828693
ChemSpider
932
ChEBI
16188
ChEMBL
CHEMBL26215
HET
OC9
Wikipedia
1-Octanol
PDB Entries
1znh / 2qhv / 4i76

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentTremor, Essential2
2CompletedTreatmentTremor, Essential2

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.532 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.54 m3·mol-1ChemAxon
Polarizability17.42 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-000i-5900000000-59b9ec306348e1865f09
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-9000000000-526bd5ff898735941865
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-9000000000-ed86628388cb3c552567
GC-MS Spectrum - EI-BGC-MSsplash10-0a5c-9000000000-c3c8bc3975b42de9ece6
GC-MS Spectrum - CI-BGC-MSsplash10-00di-9100000000-6cd9a9930b3570fde113
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-d1965ae83320e5d704c6
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-9000000000-202f21207fb4ff7503db
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-5900000000-59b9ec306348e1865f09
Mass Spectrum (Electron Ionization)MSsplash10-0a4l-9000000000-488fab659a66bd1eec35
MS/MS Spectrum - EI-B (HITACHI RMU-6M) , PositiveLC-MS/MSsplash10-0a4l-9000000000-6c24a195ead52015ab15
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-0a4l-9000000000-ed86628388cb3c552567
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-0a5c-9000000000-9f096bbb3c502edd6f29
MS/MS Spectrum - CI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-00di-9100000000-27b72e14fa035483f4ca
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-052f-9000000000-06bff4e0fa2b050c87a1
MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , PositiveLC-MS/MSsplash10-0a4l-9000000000-202f21207fb4ff7503db
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound 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.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohols
Direct Parent
Fatty alcohols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Fatty alcohol / Organic oxygen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, octanol (CHEBI:16188) / Fatty alcohols (LMFA05000130) / a small molecule (OCTANOL)

Drug created on October 20, 2016 16:26 / Updated on November 02, 2018 07:25