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Showing Compound 2-Butyl-1-octanol (FDB021205)

Record Information
Version1.0
Creation date2010-04-08 22:15:32 UTC
Update date2025-11-19 02:36:07 UTC
Primary IDFDB021205
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Butyl-1-octanol
Description2-Butyl-1-octanol, also known as 2-butyloctyl alcohol, 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. Thus, 2-butyl-1-octanol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on 2-Butyl-1-octanol.
CAS Number3913-02-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
(-)-tetramisole hydrochloridebiospider
(+-)-2,3,5,6-Tetrahydro-6-phenylimidazo(2,1-b)thiazolebiospider
(+-)-tetramisolebiospider
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)thiazolebiospider
2,3,5,6-Tetrahydro-6-phenyl-imidazo[2,1-b]thiazoleHMDB
dl-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)thiazolebiospider
DL-tetramisolbiospider
DL-tetramisolebiospider
Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-biospider
Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (+-)-biospider
Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-biospider
Imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (S)-biospider
Michel XO-150-12biospider
Tetramisolo [dcit]biospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H26O
IUPAC name2-butyloctan-1-ol
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
Isomeric SMILESCCCCCCC(CO)CCCC
Average Molecular Weight186.3342
Monoisotopic Molecular Weight186.198365454
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.35%; H 14.06%; O 8.59%DFC
Melting PointNot Available
Boiling PointBp12 131-133°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd16.54 0.84DFC
Refractive Indexn16D 1.4435DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Butyl-1-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pec-6900000000-9c6bc97abf387104e474Spectrum
Predicted GC-MS2-Butyl-1-octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uk9-9560000000-a0de6e23f8eefc78322cSpectrum
Predicted GC-MS2-Butyl-1-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-b6774061a140b1c1893b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-4900000000-dd18fab509f387aaed1f2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r6-9400000000-283cc153f7438b2534d52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-5c445c22c7bf205a8f262015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-17504d0765256749d08d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-4900000000-60f755c86efbe49fafee2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-f160c913680faee2a8532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-1254c5803b08390ef9e42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-9500000000-e7796a09d4a4fba96f5f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9500000000-c6b5a66e110712b436c52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9100000000-a59b4df135de2850fc912021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a59cd3cc7c06ca7aa1b72021-09-22View Spectrum
NMRNot Available
ChemSpider ID18651
ChEMBL IDCHEMBL3183262
KEGG Compound IDNot Available
Pubchem Compound ID19800
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41288
CRC / DFC (Dictionary of Food Compounds) IDNNC79-L:NNC79-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference