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2-Octanol (FDB003342)

Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2019-11-26 02:58:59 UTC
Primary IDFDB003342
Secondary Accession Numbers
  • FDB012584
Chemical Information
FooDB Name2-Octanol
Description2-octanol, also known as 2-octanol, (S)-isomer or 1-methyl-1-heptanol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-octanol is considered to be a fatty alcohol lipid molecule. 2-octanol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2-octanol is an earthy, fat, and fresh tasting compound found in common buckwheat, corn, and ginger, which makes 2-octanol a potential biomarker for the consumption of these food products. 2-octanol is used such as or as a raw material in various applications: flavors and fragrances, paints and coatings, inks, adhesives, home care, lubricants and fuels. 2-Octanol can be a biobased alternative of 2-ethylhexanol and its derivates in numerous applications .
CAS Number123-96-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.14 g/LALOGPS
logP2.96ALOGPS
logP2.56ChemAxon
logS-2.1ALOGPS
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 Count5ChemAxon
Refractivity40.36 m³·mol⁻¹ChemAxon
Polarizability17.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H18O
IUPAC nameoctan-2-ol
InChI IdentifierInChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChI KeySJWFXCIHNDVPSH-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(C)O
Average Molecular Weight130.2279
Monoisotopic Molecular Weight130.135765198
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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 stateliquid
Physical DescriptionNot Available
Mass CompositionC 73.78%; H 13.93%; O 12.29%DFC
Melting Point-15.5 oC
Boiling PointNot Available
Experimental Water Solubility1.12 mg/mL at 25 oCAMIDON,GL et al. (1974)
Experimental logP3.00HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-73b8bb5854e96b9bc8492015-03-01View Spectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-4ce732faf408608e7afeSpectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-919afe7cd5319aded426Spectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-919afe7cd5319aded426Spectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0229-9600000000-d24590ddce309619f58bSpectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-1d1bfd93bdf2afa1ced5Spectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-4ce732faf408608e7afeSpectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-919afe7cd5319aded426Spectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-919afe7cd5319aded426Spectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0229-9600000000-d24590ddce309619f58bSpectrum
GC-MS2-Octanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-1d1bfd93bdf2afa1ced5Spectrum
Predicted GC-MS2-Octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-9100000000-d095e8935e649ffae0efSpectrum
Predicted GC-MS2-Octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bi-9700000000-1f9ca68a9207968e0c51Spectrum
Predicted GC-MS2-Octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-316529e969639bb4d6012016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4900000000-ab9d2f3ef8a2c93e16eb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-33561ce414f5931fa6fb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-9fe5eb8c3e28408c3e652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-2900000000-c6efcc3e805a39e867b52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-9300000000-39624489bb52b81445392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-aaa4ad827ef171a5b04a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-582377378934e3d063ec2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-80a6a1c455d8788ff6f12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abc-9100000000-30de31a8d681740fcdf12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-40f218c71de2806479c32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-36ba560595fc7891c6e52021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI ID37869
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCWC19-N:CWC19-N
EAFUS ID2755
Dr. Duke IDOCTAN-2-OL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID123-96-6
GoodScent IDrw1024631
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
Flavours
FlavorCitations
mushroom
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
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).