2-OCTANOL (CED0007096)

Record Information
Version1.0
Creation Date2016-05-19 02:19:52 UTC
Update Date2026-04-16 22:34:29 UTC
Accession NumberCHEM006958
Identification
Common Name2-OCTANOL
ClassSmall Molecule
Description
2-OCTANOL belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This compound has the formula C8H18O and an average molecular weight of 130.23 g/mol. It is classified under the superclass of lipids and lipid-like molecules. In industrial applications, 2-OCTANOL is utilized as a fragrance, as well as a nutrient and flavouring agent. Within the plastics industry, it is used in polyamide. The compound is found in or released from 20 recorded sources. These include electrical and electronic equipment, specifically antennas, auxiliary devices, electric switches, emergency protective devices, and electrically stimulated smoking devices, among six others. It is also associated with building and construction materials, such as stairs and ramps. Furthermore, 2-OCTANOL is identified in household cleaning and consumer products, including cigar cigarettes and bleaching agents. It is present in drinking water and water supply systems. Within the sector of food, food processing, and cookware, the compound is linked to food contact materials, the preparation of wort, the preparation of vinegar, the preparation of wine or sparkling wine, and fermentation processes for beer. Recorded exposure routes for this substance include touch, oral, and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1-Methyl-1-heptanolChEBI
1-Methylheptyl alcoholChEBI
2-HydroxyoctaneChEBI
2-OctanolChEBI
2-Octyl alcoholChEBI
beta-Octyl alcoholChEBI
Hexyl methyl carbinolChEBI
HexylmethylcarbinolChEBI
Methyl hexyl carbinolChEBI
MethylhexylcarbinolChEBI
N-Octan-2-olChEBI
S-Octyl alcoholChEBI
Sec-caprylic alcoholChEBI
Sec-octyl alcoholChEBI
Secondary caprylic alcoholChEBI
b-Octyl alcoholGenerator
Β-octyl alcoholGenerator
(+/-)-2-octanolHMDB
(RS)-2-OctanolHMDB
DL-2-OctanolHMDB
2-Octanol, (R)-isomerMeSH, HMDB
2-Octanol, (S)-isomerMeSH, HMDB
Chemical FormulaC8H18O
Average Molecular Mass130.228 g/mol
Monoisotopic Mass130.136 g/mol
CAS Registry Number123-96-6
IUPAC Nameoctan-2-ol
Traditional Name2-octanol
SMILESCCCCCCC(C)O
InChI IdentifierInChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChI KeySJWFXCIHNDVPSH-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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0002-9000000000-4ce732faf408608e7afeNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-919afe7cd5319aded426Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-919afe7cd5319aded426Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0229-9600000000-d24590ddce309619f58bNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-1d1bfd93bdf2afa1ced5Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-4ce732faf408608e7afeNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-919afe7cd5319aded426Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-919afe7cd5319aded426Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0229-9600000000-d24590ddce309619f58bNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9000000000-1d1bfd93bdf2afa1ced5Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0005-9100000000-d095e8935e649ffae0efNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01bi-9700000000-1f9ca68a9207968e0c51Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-316529e969639bb4d601Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-4900000000-ab9d2f3ef8a2c93e16ebNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-33561ce414f5931fa6fbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000000-9fe5eb8c3e28408c3e65Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01t9-2900000000-c6efcc3e805a39e867b5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08fr-9300000000-39624489bb52b8144539Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-aaa4ad827ef171a5b04aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-582377378934e3d063ecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-80a6a1c455d8788ff6f1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0abc-9100000000-30de31a8d681740fcdf1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-40f218c71de2806479c3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-36ba560595fc7891c6e5Not AvailableView Spectrum
MSMS Spectrumsplash10-0002-9000000000-73b8bb5854e96b9bc849Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2499.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
500Stairs And RampsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
654Sleeve LinksTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.155698
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)1.01204
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)0.233548
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)0.934191
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)0.467095
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)29.6606
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)2.25763
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)1.86838
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)3.11397
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)37.0562
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)53.0932
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)12.7673
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)6.46149
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)95.1318
Click to view 3D structurePalmitoyltransferase ZDHHC7Q9NXF8HumansPredicted (SEA)0.233548
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)9.9647
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)18.2946
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)14.2464
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)0.700643
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)51.5362
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)3.34752
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)11.9109
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)24.5225
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)137.17
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)9.9647
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0034261
FooDB IDFDB003342
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Octanol
Chemspider ID18920
ChEBI ID37869
PubChem Compound ID20083
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=22763743
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23918924
3.
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