2.0 2012-08-09 09:16:16 -0600 2015-10-02 02:25:52 -0600 ECMDB21447 M2MDB001842 2-Heptanone E. coli synthesizes a group of odd-carbon number methyl ketones, 2-Heptanone is one of them. 2-Heptanone is a ketone with the molecular formula C7H14O. It is a colorless to white liquid with a banana-like, fruity odor. 1-Methylhexanal 2-Oxoheptane Amyl methyl ketone Butyl acetone Butylacetone Methyl amyl ketone Methyl N-amyl ketone Methyl n-pentyl ketone Methyl pentyl ketone N-Amyl methyl ketone N-Pentyl methyl ketone Pentyl methyl ketone C7H14O 114.1855 114.10446507 heptan-2-one 2-heptanone 110-43-0 CCCCCC(C)=O InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 CATSNJVOTSVZJV-UHFFFAOYSA-N Liquid Membrane logp 1.92 ALOGPS logs -1.70 ALOGPS solubility 2.26e+00 g/l ALOGPS melting_point -35 oC logp 2.14 ChemAxon pka_strongest_acidic 19.64 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac heptan-2-one ChemAxon average_mass 114.1855 ChemAxon mono_mass 114.10446507 ChemAxon smiles CCCCCC(C)=O ChemAxon formula C7H14O ChemAxon inchi InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 ChemAxon inchikey CATSNJVOTSVZJV-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 34.62 ChemAxon polarizability 14.31 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2905 Specdb::CMs 26809 Specdb::CMs 28324 Specdb::CMs 29631 Specdb::CMs 99823 Specdb::CMs 99824 Specdb::CMs 99825 Specdb::CMs 163286 Specdb::EiMs 1768 Specdb::NmrOneD 1982 Specdb::NmrOneD 4053 Specdb::NmrOneD 10622 Specdb::NmrOneD 10623 Specdb::NmrOneD 10624 Specdb::NmrOneD 10625 Specdb::NmrOneD 10626 Specdb::NmrOneD 10627 Specdb::NmrOneD 10628 Specdb::NmrOneD 10629 Specdb::NmrOneD 10630 Specdb::NmrOneD 10631 Specdb::NmrOneD 10632 Specdb::NmrOneD 10633 Specdb::NmrOneD 10634 Specdb::NmrOneD 10635 Specdb::NmrOneD 10636 Specdb::NmrOneD 10637 Specdb::NmrOneD 10638 Specdb::NmrOneD 10639 Specdb::NmrOneD 10640 Specdb::NmrOneD 10641 Specdb::MsMs 2340 Specdb::MsMs 2341 Specdb::MsMs 2342 Specdb::MsMs 5990 Specdb::MsMs 5991 Specdb::MsMs 5992 Specdb::MsMs 179088 Specdb::MsMs 179089 Specdb::MsMs 179090 Specdb::MsMs 181413 Specdb::MsMs 181414 Specdb::MsMs 181415 Specdb::MsMs 2663233 Specdb::MsMs 2663234 Specdb::MsMs 2663235 Specdb::MsMs 3014875 Specdb::MsMs 3014876 Specdb::MsMs 3014877 Specdb::NmrTwoD 1917 HMDB03671 8051 7760 C08380 5672 HTX Maddula, S., Blank, L. M., Schmid, A., Baumbach, J. I. (2009). "Detection of volatile metabolites of Escherichia coli by multi capillary column coupled ion mobility spectrometry." Anal Bioanal Chem 394:791-800. 19330511 Johnson, J. R.; Hager, F. D. Methyl amyl ketone. Organic Syntheses (1927), 7 60-2. CODEN: ORSYAT ISSN:0078-6209. CAN 21:32500 AN 1927:32500 http://hmdb.ca/system/metabolites/msds/000/003/252/original/HMDB03671.pdf?1358893107