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Pentane

PubChem CID: 8003

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Compound Synonyms PENTANE, n-Pentane, 109-66-0, Pentan, Skellysolve A, Pentanen, Pentani, Amyl hydride, Pentanes, Tetrafume, Tetrakil, Tetraspot, Caswell No. 642AA, NSC 72415, HSDB 109, EINECS 203-692-4, EPA Pesticide Chemical Code 098001, UNII-4FEX897A91, DTXSID2025846, CHEBI:37830, AI3-28785, 4FEX897A91, ACTH, formylmethionyl-, MFCD00009498, NSC-72415, DTXCID705846, EC 203-692-4, NCGC00091116-01, Normal Pentane, PENTANE (MART.), PENTANE [MART.], R-601, Pentan [Polish], Pentanen [Dutch], Pentani [Italian], 107949-95-1, normal-Pentane, n-Pentan, CAS-109-66-0, Pentane, pentene fraction, UN1265, Butane, methyl- (9CI), syn-pentane, 1-ethylpropane, Pentane, E 0121, NSC 72415, Norpar 5S, Skellysolve A, n-Pentane, trimethylenemethane, Pentane, p.a., EINECS 270-684-5, EINECS 270-695-5, EINECS 271-960-8, Pentane [WHO-DD], Pentane, HPLC Grade, Pentane Fraction, purum, PENTANE [HSDB], n-Pentane, HPLC Grade, PENTANE [MI], PENTANE [USP-RS], EC 270-695-5, Pentane, p.a., 99%, Pentane, purification grade, Pentane, analytical standard, Pentane, AR, >=99%, Pentane, LR, >=99%, WLN: 5H, 102056-77-9, UN 1265 (Salt/Mix), CHEMBL16102, Pentane, anhydrous, >=99%, n-C5H12, Pentane, >=99% (GC), Pentane, p.a., 99.5%, Pentane, reagent grade, 98%, CH3-(CH2)3-CH3, DTXSID40179628, DTXSID60181228, Pentane, >=99%, HPLC grade, n-Pentane, Spectrophotometric Grade, NSC72415, Pentane, for HPLC, >=99.0%, EINECS 270-654-1, Tox21_111085, Tox21_200248, LMFA11000583, STL301896, Pentane 1000 microg/mL in Methanol, Pentane, purum, >=95.0% (GC), AKOS009158849, Pentane, UV HPLC spectroscopic, 99%, n-Pentane 1000 microg/mL in Methanol, Pentane, SAJ first grade, >=96.0%, USEPA/OPP Pesticide Code: 098001, NCGC00091116-02, NCGC00257802-01, Pentane, SAJ special grade, >=99.0%, Pentanes [UN1265] [Flammable liquid], Pentane, spectrophotometric grade, >=99%, NS00008602, P0048, P2621, Pentane, puriss. p.a., >=99.0% (GC), D91890, EC 270-654-1, Pentane, Laboratory Reagent, >=95.0% (GC), A802071, Q150429, InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H, EB93985D-C6D5-4EC7-A089-73B41F8B4583, Pentane, United States Pharmacopeia (USP) Reference Standard, Pentane, capillary GC grade, >=98% n-pentane basis, 99.9+% C5 isomers., Pentane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.0% (GC), 203-692-4, AKS
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Hydrocarbons
Deep Smiles CCCCC
Heavy Atom Count 5.0
Classyfire Class Saturated hydrocarbons
Description Present in hop oil Pentane is any or one of the organic compounds with the formula C5H12. This alkane is a component of some fuels and is employed as a specialty solvent in the laboratory. Its properties are very similar to those of butane and hexane. It exists in three structural isomers, the branched isomers are called isopentane and neopentane., Pentane is one of the primary blowing agents used in the production of polystyrene foam. Pentane is found in kohlrabi, soy bean, and alcoholic beverages.
Classyfire Subclass Alkanes
Isotope Atom Count 0.0
Molecular Complexity 7.5
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P02545, P16473, P25094, Q16236, P19838
Iupac Name pentane
Prediction Hob 1.0
Class Saturated hydrocarbons
Veber Rule True
Classyfire Superclass Hydrocarbons
Target Id NPT483, NPT210
Xlogp 3.4
Superclass Hydrocarbons
Subclass Alkanes
Gsk 4 400 Rule True
Molecular Formula C5H12
Prediction Swissadme 0.0
Inchi Key OFBQJSOFQDEBGM-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -3.202
Rotatable Bond Count 2.0
State Liquid
Logd 3.213
Synonyms CH3-[CH2]3-CH3, N-Pentane, Pentan, R-601, Pentane, n-pentane, pentane, pentane fraction
Esol Class Soluble
Compound Name Pentane
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 72.0939
Formal Charge 0.0
Monoisotopic Mass 72.0939
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 72.15
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -2.2910361999999997
Inchi InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
Smiles CCCCC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Alkanes
Np Classifier Superclass Fatty acyls

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