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Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-10-07 20:41:38 UTC
NP-MRD IDNP0001254
Secondary Accession NumbersNone
Natural Product Identification
Common NameOctane
DescriptionOctane, also known as N-oktanis a hydrocarbon and an alkane with the chemical formula C8H18, and the condensed structural formula CH3(CH2)6CH3. Octane has many structural isomers that differ by the amount and location of branching in the carbon chain. One of these isomers, 2,2,4-trimethylpentane (commonly called iso-octane) is used as one of the standard values in the octane rating scale. Octane belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, octane is considered to be a hydrocarbon lipid molecule. Octane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octane is an alkane and gasoline tasting compound. Outside of the human body, octane has been detected, but not quantified in several different foods, such as pepper (Capsicum annuum), celery stalks, cauliflowers, alcoholic beverages, and corns. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. Octane is an alkane with the chemical formula C8H18. Octane is a potentially toxic compound. Treatment is mainly symptomatic and supportive. It has 18 isomers. Octane ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance.
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]6-CH3ChEBI
N-OctaneChEBI
N-OktanChEBI
OktanChEBI
Chemical FormulaC8H18
Average Mass114.2285 Da
Monoisotopic Mass114.14085 Da
IUPAC Nameoctane
Traditional Nameoctane
CAS Registry Number111-65-9
SMILES
CCCCCCCC
InChI Identifier
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChI KeyTVMXDCGIABBOFY-UHFFFAOYSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Ageratum conyzoidesLOTUS Database
Anas platyrhynchosFooDB
AnatidaeFooDB
Angelica pubescens f.biserrataKNApSAcK Database
Anser anserFooDB
Apium graveolens var. dulceFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Apium graveolens var. rapaceumFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Aster scaberLOTUS Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Brassica oleracea var. botrytisFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
Capsicum annuumFooDB
Castanopsis cuspidataLOTUS Database
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Elaeis guineensisLOTUS Database
Equus caballusFooDB
Gallus gallusFooDB
Garcinia mangostanaLOTUS Database
Giraffa camelopardalisLOTUS Database
Hamamelis virginianaLOTUS Database
Hypericum perforatumLOTUS Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Manilkara zapotaLOTUS Database
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Nepeta racemosaLOTUS Database
Numida meleagrisFooDB
OdocoileusFooDB
Oenanthe aquaticaLOTUS Database
Olea europaeaKNApSAcK Database
OryctolagusFooDB
Ovis ariesFooDB
Persea americanaLOTUS Database
PhasianidaeFooDB
Phasianus colchicusFooDB
Plantago lanceolataPlant
Psidium guajavaFooDB
Solanum lycopersicum Mill.KNApSAcK Database
Stellera chamaejasmeLOTUS Database
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Tanacetum longifoliumKNApSAcK Database
Thymus longicaulisLOTUS Database
Vetiveria zizanioidesLOTUS Database
Zea mays L.FooDB
    • Carlos Macku, and Takayuki Shibamoto. Headspace volatile compounds formed from heated corn oil an...
Zingiber officinaleKNApSAcK Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Exhaled breath)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-56.8 °CNot Available
Boiling Point125.00 to 126.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.00066 mg/mLNot Available
LogP5.18Miller, M. M., Wasik, S. P., Huang, G. L., Shiu, W. Y., & Mackay, D. (1985). Relationships between octanol-water partition coefficient and aqueous solubility. Environmental science & technology, 19(6), 522-529.
Predicted Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP4.73ALOGPS
logP4.02ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.61 m³·mol⁻¹ChemAxon
Polarizability16.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001485
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000758
KNApSAcK IDC00035857
Chemspider ID349
KEGG Compound IDC01387
BioCyc IDCPD-148
BiGG IDNot Available
Wikipedia LinkOctane
METLIN ID6270
PubChem Compound356
PDB IDNot Available
ChEBI ID17590
Good Scents IDrw1270561
References
General References
  1. Kiso Y: Antioxidative roles of sesamin, a functional lignan in sesame seed, and it's effect on lipid- and alcohol-metabolism in the liver: a DNA microarray study. Biofactors. 2004;21(1-4):191-6. [PubMed:15630196 ]
  2. Claes C, Zivojnovic R: The use of perfluorocarbon liquids in vitreous surgery. Bull Soc Belge Ophtalmol. 1990;238:145-50. [PubMed:2131117 ]
  3. Kramer KE, Andrews AR: Screening method for 11-nor-delta9-tetrahydrocannabinol-9-carboxylic acid in urine using hollow fiber membrane solvent microextraction with in-tube derivatization. J Chromatogr B Biomed Sci Appl. 2001 Aug 25;760(1):27-36. [PubMed:11522063 ]
  4. Ivanova M, Piunti A, Marziali E, Komarova N, Raggi MA, Kenndler E: Microemulsion electrokinetic chromatography applied for separation of levetiracetam from other antiepileptic drugs in polypharmacy. Electrophoresis. 2003 Mar;24(6):992-8. [PubMed:12658687 ]
  5. Le Mer Y, Haut J: [Use of perfluoro-octane liquid in the treatment of giant tears with inversion of the retina: preliminary results]. J Fr Ophtalmol. 1990;13(5):247-51. [PubMed:2258547 ]
  6. Watzer B, Reinalter S, Seyberth HW, Schweer H: Determination of free and glucuronide conjugated 20-hydroxyarachidonic acid (20-HETE) in urine by gas chromatography/negative ion chemical ionization mass spectrometry. Prostaglandins Leukot Essent Fatty Acids. 2000 Mar;62(3):175-81. [PubMed:10841040 ]
  7. Hahn I, Scherer PW, Mozell MM: A mass transport model of olfaction. J Theor Biol. 1994 Mar 21;167(2):115-28. [PubMed:8207942 ]
  8. Stone WL: Hydrophobic interaction of alkanes with liposomes and lipoproteins. J Biol Chem. 1975 Jun 10;250(11):4368-70. [PubMed:165199 ]