Butyloctanol (CHEM012194)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:51:14 UTC
Update Date2016-11-09 01:14:31 UTC
Accession NumberCHEM012194
Identification
Common NameButyloctanol
ClassSmall Molecule
DescriptionA primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Butyloctan-1-olChEBI
2-ButyloctanolChEBI
2-Butyloctyl alcoholChEBI
5-(Hydroxymethyl)undecaneChEBI
ButyloctanolChEBI
(+-)-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)ThiazoleHMDB
(+-)-TetramisoleHMDB
(-)-Tetramisole hydrochlorideHMDB
(.+-.)-tetramisoleHMDB
2,3,5,6-tetrahydro-6-Phenyl-(+-)-imidazo(2,1-b)thiazoleHMDB
2,3,5,6-tetrahydro-6-Phenyl-(S)-imidazo[2,1-b]thiazoleHMDB
2,3,5,6-tetrahydro-6-Phenyl-imidazo(2,1-b)thiazoleHMDB
2,3,5,6-tetrahydro-6-Phenyl-imidazo[2,1-b]thiazoleHMDB
5-HydroxymethylundecaneHMDB
6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazoleHMDB
6-Phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)thiazoleHMDB
DexamisoleHMDB
DL-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)ThiazoleHMDB
DL-TetramisolHMDB
DL-TetramisoleHMDB
Isododecyl alcoholHMDB
KetraxHMDB
Michel xo-150-12HMDB
Nilverm baseHMDB
Phenyl imidothiazoleHMDB
TetramisolHMDB
TetramisoleHMDB
Tetramisole hydrochlorideHMDB
TetramisoloHMDB
TetramisolumHMDB
Chemical FormulaC12H26O
Average Molecular Mass186.334 g/mol
Monoisotopic Mass186.198 g/mol
CAS Registry Number3913-02-8
IUPAC Name2-butyloctan-1-ol
Traditional Namebutyloctanol
SMILESCCCCCCC(CO)CCCC
InChI IdentifierInChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
InChI KeyXMVBHZBLHNOQON-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 Solubility0.0067 g/LALOGPS
logP5.36ALOGPS
logP4.28ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.81 m³·mol⁻¹ChemAxon
Polarizability25.33 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pec-6900000000-9c6bc97abf387104e474Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-9560000000-a0de6e23f8eefc78322cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-b6774061a140b1c1893bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-4900000000-dd18fab509f387aaed1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r6-9400000000-283cc153f7438b2534d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-5c445c22c7bf205a8f26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-17504d0765256749d08dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-4900000000-60f755c86efbe49fafeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-f160c913680faee2a853Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-1254c5803b08390ef9e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-9500000000-e7796a09d4a4fba96f5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9500000000-c6b5a66e110712b436c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9100000000-a59b4df135de2850fc91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a59cd3cc7c06ca7aa1b7Spectrum
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 IDNot Available
HMDB IDHMDB0041288
FooDB IDFDB021205
Phenol Explorer IDNot Available
KNApSAcK IDC00055443
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID18651
ChEBI ID84235
PubChem Compound ID19800
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18990492
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25351808
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25518943
4. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
5. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
6. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
7. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
8. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
9. The lipid handbook with CD-ROM