1.0 2020-05-05 15:49:14 UTC 2020-05-05 17:22:07 UTC BMDB0109654 Pentane CH3-[CH2]3-CH3 N-Pentane Pentan R-601 Pentane C5H12 72.1488 72.093900384 pentane pentane 109-66-0 CCCCC InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 OFBQJSOFQDEBGM-UHFFFAOYSA-N 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. Organic compounds Hydrocarbons Saturated hydrocarbons Alkanes Alkanes Acyclic alkane Aliphatic acyclic compound Alkane Aliphatic acyclic compounds Hydrocarbons a small molecule alkane logp 3.41 ALOGPS logs -2.54 ALOGPS logp 2.69 ChemAxon iupac pentane ChemAxon average_mass 72.1488 ChemAxon mono_mass 72.093900384 ChemAxon smiles CCCCC ChemAxon formula C5H12 ChemAxon inchi InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 ChemAxon inchikey OFBQJSOFQDEBGM-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 24.81 ChemAxon polarizability 10.27 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 835 Specdb::NmrOneD 2133 Specdb::NmrOneD 2821 Specdb::MsMs 74415 Specdb::MsMs 74416 Specdb::MsMs 74417 Specdb::MsMs 133800 Specdb::MsMs 133801 Specdb::MsMs 133802 Specdb::MsMs 2462628 Specdb::MsMs 2462629 Specdb::MsMs 2462630 Specdb::MsMs 2499077 Specdb::MsMs 2499078 Specdb::MsMs 2499079 Specdb::CMs 3000 Specdb::CMs 29526 Specdb::CMs 29537 Specdb::CMs 29947 Specdb::CMs 100360 Specdb::CMs 100361 Specdb::CMs 100362 Specdb::CMs 154704 Semen Analysis was performed using GC-MS in Holstein bulls (n = 16). Compound was identified by probable match parameters of the NIST Mass Spectral Search Program Velho ALC, Menezes E, Dinh T, Kaya A, Topper E, Moura AA, Memili E: Metabolomic markers of fertility in bull seminal plasma. PLoS One. 2018 Apr 10;13(4):e0195279. doi: 10.1371/journal.pone.0195279. eCollection 2018. 29634739 FDB000768 7712 C00053664 8003 LNK 37830 Pentane