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Record Information
Version	2.0
Creation Date	2012-08-03 15:09:31 -0600
Update Date	2015-06-03 17:21:26 -0600
Secondary Accession Numbers	ECMDB21407
Identification
Name:	4-Oxohexanoate
Description	4-Oxohexanoate is a member of the chemical class known as Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xae358fb4> Close
Synonyms:	4-Ketohexanoate 4-Ketohexanoic acid 4-Ketohxanoate 4-Ketohxanoic acid 4-Oxohexanoic acid g-Ketohexanoate g-Ketohexanoic acid g-Oxohexanoate g-Oxohexanoic acid gamma-Ketohexanoate Gamma-Ketohexanoic acid gamma-Oxohexanoate Gamma-Oxohexanoic acid γ-Ketohexanoate γ-Ketohexanoic acid γ-Oxohexanoate γ-Oxohexanoic acid
Chemical Formula:	C6H10O3
Weight:	Average: 130.1418 Monoisotopic: 130.062994186
InChI Key:	CLJBDOUIEHLLEN-UHFFFAOYSA-N
InChI:	InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9)
CAS number:	1117-74-4
IUPAC Name:	4-oxohexanoic acid
Traditional IUPAC Name:	4-keto-n-caproic acid
SMILES:	CCC(=O)CCC(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Keto acids and derivatives
Sub Class	Medium-chain keto acids and derivatives
Direct Parent	Medium-chain keto acids and derivatives
Alternative Parents	Gamma-keto acids and derivatives Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Substituents	Medium-chain keto acid Gamma-keto acid Ketone Monocarboxylic acid or derivatives Carboxylic acid Carboxylic acid derivative Organic oxygen compound Organic oxide Hydrocarbon derivative Organooxygen compound Carbonyl group Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	Oxo fatty acids (LMFA01060009 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 61.7 g/L ALOGPS logP 0.23 ALOGPS logP 0.63 ChemAxon logS -0.32 ALOGPS pKa (Strongest Acidic) 4.47 ChemAxon pKa (Strongest Basic) -7.4 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 54.37 Ų ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 31.71 m³·mol⁻¹ ChemAxon Polarizability 13.16 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Show 102550100 entries Concentration Strain Media Growth Status Growth System Temperature Details 32± 0 uM BW25113 48 mM Na2HPO4, 22 mM KH2PO4, 10 mM NaCl, 45 mM (NH4)2SO4, supplemented with 1 mM MgSO4, 1 mg/l thiamine·HCl, 5.6 mg/l CaCl2, 8 mg/l FeCl3, 1 mg/l MnCl2·4H2O, 1.7 mg/l ZnCl2, 0.43 mg/l CuCl2·2H2O, 0.6 mg/l CoCl2·2H2O and 0.6 mg/l Na2MoO4·2H2O. 4 g/L Gluco Stationary Phase, glucose limited Bioreactor, pH controlled, O2 and CO2 controlled, dilution rate: 0.2/h 37 oC PMID: 17379776 Showing 1 to 1 of 1 entries Previous 1 Next Find out more about how we convert literature concentrations.
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-03di-3900000000-6f7bd32fbfc5679764d1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03ki-9300000000-3033cbc5117cbcdd429b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0ar0-9000000000-25a0da6a8208f84227b2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004i-2900000000-a07dbec47c2fbb974ffc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-06vr-9600000000-0caafec54c1e0ecdfd18 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0aou-9000000000-ca7b9e2ee8ca0562d584 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Ishii, N., Nakahigashi, K., Baba, T., Robert, M., Soga, T., Kanai, A., Hirasawa, T., Naba, M., Hirai, K., Hoque, A., Ho, P. Y., Kakazu, Y., Sugawara, K., Igarashi, S., Harada, S., Masuda, T., Sugiyama, N., Togashi, T., Hasegawa, M., Takai, Y., Yugi, K., Arakawa, K., Iwata, N., Toya, Y., Nakayama, Y., Nishioka, T., Shimizu, K., Mori, H., Tomita, M. (2007). "Multiple high-throughput analyses monitor the response of E. coli to perturbations." Science 316:593-597. Pubmed: 17379776
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID 3799774 Kegg ID Not Available ChemSpider ID 3027127 Wikipedia ID Not Available BioCyc ID Not Available