2.02012-08-09 09:16:16 -06002015-10-02 02:25:52 -0600ECMDB21447M2MDB0018422-HeptanoneE. 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-Methylhexanal2-OxoheptaneAmyl methyl ketoneButyl acetoneButylacetoneMethyl amyl ketoneMethyl N-amyl ketoneMethyl n-pentyl ketoneMethyl pentyl ketoneN-Amyl methyl ketoneN-Pentyl methyl ketonePentyl methyl ketoneC7H14O114.1855114.10446507heptan-2-one2-heptanone110-43-0CCCCCC(C)=OInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3CATSNJVOTSVZJV-UHFFFAOYSA-NLiquidMembranelogp1.92logs-1.70solubility2.26e+00 g/lmelting_point-35 oClogp2.14pka_strongest_acidic19.64pka_strongest_basic-7.3iupacheptan-2-oneaverage_mass114.1855mono_mass114.10446507smilesCCCCCC(C)=OformulaC7H14OinchiInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3inchikeyCATSNJVOTSVZJV-UHFFFAOYSA-Npolar_surface_area17.07refractivity34.62polarizability14.31rotatable_bond_count4acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs2905Specdb::CMs26809Specdb::CMs28324Specdb::CMs29631Specdb::CMs99823Specdb::CMs99824Specdb::CMs99825Specdb::CMs163286Specdb::EiMs1768Specdb::NmrOneD1982Specdb::NmrOneD4053Specdb::NmrOneD10622Specdb::NmrOneD10623Specdb::NmrOneD10624Specdb::NmrOneD10625Specdb::NmrOneD10626Specdb::NmrOneD10627Specdb::NmrOneD10628Specdb::NmrOneD10629Specdb::NmrOneD10630Specdb::NmrOneD10631Specdb::NmrOneD10632Specdb::NmrOneD10633Specdb::NmrOneD10634Specdb::NmrOneD10635Specdb::NmrOneD10636Specdb::NmrOneD10637Specdb::NmrOneD10638Specdb::NmrOneD10639Specdb::NmrOneD10640Specdb::NmrOneD10641Specdb::MsMs2340Specdb::MsMs2341Specdb::MsMs2342Specdb::MsMs5990Specdb::MsMs5991Specdb::MsMs5992Specdb::MsMs179088Specdb::MsMs179089Specdb::MsMs179090Specdb::MsMs181413Specdb::MsMs181414Specdb::MsMs181415Specdb::MsMs2663233Specdb::MsMs2663234Specdb::MsMs2663235Specdb::MsMs3014875Specdb::MsMs3014876Specdb::MsMs3014877Specdb::NmrTwoD1917HMDB0367180517760C083805672HTXMaddula, 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 394:791-800.19330511Johnson, J. R.; Hager, F. D. Methyl amyl ketone. Organic Syntheses (1927), 7 60-2. CODEN: ORSYAT ISSN:0078-6209. CAN 21:32500 AN 1927:32500http://hmdb.ca/system/metabolites/msds/000/003/252/original/HMDB03671.pdf?1358893107