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Octane

PubChem CID: 356

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Compound Synonyms octane, n-octane, 111-65-9, Oktan, Oktanen, Ottani, n-Oktan, Oktanen [Dutch], Oktan [Polish], Ottani [Italian], HSDB 108, UNII-X1RV0B2FJV, X1RV0B2FJV, NSC 9822, EINECS 203-892-1, MFCD00009556, DTXSID0026882, CHEBI:17590, AI3-28789, NSC-9822, DTXCID406882, CH3-[CH2]6-CH3, EC 203-892-1, Heptane, methyl-, Octane, all isomers, CH3-(CH2)6-CH3, Octane, NSC 9822, n-Octane, octano, Normal octane, normal-Octane, octan, Octanes, Octil, MG8, OTTANE, N-OCTANE [HSDB], OCTANE [MI], bmse000480, Octane, analytical standard, WLN: 8H, Octane, anhydrous, >=99%, Octane, reagent grade, 98%, n-C8H18, Octane, p.a., 99.0%, CHEMBL134886, NSC9822, HY-Y1690, Tox21_202452, c0044, LMFA11000002, AKOS015904009, NCGC00249228-01, NCGC00260001-01, CAS-111-65-9, FO166499, LS-13532, NS00006444, O0022, O0118, O0151, Octane, puriss. p.a., >=99.0% (GC), A10542, C01387, Q150681, F0001-0244, EEE64B73-0375-4303-AFD5-0795361807FF, InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H, Octane, electronic grade, >=99.999% metals basis, >=99% (CP), 203-892-1, 31372-91-5, 9065-92-3
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 8.0
Description Found in hop oil Octane is 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.
Isotope Atom Count 0.0
Molecular Complexity 25.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q02928, Q5TCH4, P19838
Iupac Name octane
Prediction Hob 1.0
Class Saturated hydrocarbons
Xlogp 3.9
Superclass Hydrocarbons
Subclass Alkanes
Molecular Formula C8H18
Prediction Swissadme 0.0
Inchi Key TVMXDCGIABBOFY-UHFFFAOYSA-N
Fcsp3 1.0
Logs -4.67
Rotatable Bond Count 5.0
State Liquid
Logd 4.061
Synonyms CH3-[CH2]6-CH3, Heptane, methyl-, Methylheptane, N-octane, N-Oktan, Oktan, N-Octane
Compound Name Octane
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 114.141
Formal Charge 0.0
Monoisotopic Mass 114.141
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 114.23
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Esol -3.4816383999999996
Inchi InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
Smiles CCCCCCCC
Nring 0.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Alkanes