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Record Information
Version1.0
Creation Date2016-09-30 22:18:51 UTC
Update Date2020-04-03 21:42:51 UTC
MCDB ID BMDB0000042
Secondary Accession Numbers
  • BMDB00042
Metabolite Identification
Common NameAcetic acid
DescriptionAcetic acid, also known as glacial acetate or vinegar, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Acetic acid is a drug which is used to treat infections in the ear canal. Acetic acid exists as a liquid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Acetic acid exists in all living species, ranging from bacteria to humans. Acetic acid has been found to be associated with several diseases known as colorectal cancer, gout, and perillyl alcohol administration for cancer treatment; also acetic acid has been linked to several inborn metabolic disorders including celiac disease and phenylketonuria.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC2H4O2
Average Molecular Weight60.052
Monoisotopic Molecular Weight60.021129372
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number64-19-7
SMILESNot Available
InChI Identifier
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChI KeyQTBSBXVTEAMEQO-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point16.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP-0.17HANSCH,C ET AL. (1995)
Predicted PropertiesNot Available
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-a9a21f72ec25efbc1650JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-a9a21f72ec25efbc1650JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9000000000-b96ad978047d68715939JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00du-9100000000-8154631f77f485ee31b9JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-044b361cb9f5775c43feJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-01ox-9000000000-6437eb5f6a38c054dc37JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-0505dfa8ee07a18a3ef3JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0007-9000000000-a0d65dd4e056c1482aaaJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-0a4i-9000000000-a845ea0157abb3d7783bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-0a4i-9000000000-42ec023f024176a1c692JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-0a4i-9000000000-2bbab52cd9d076b89b2cJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-0a4i-9000000000-fb6d2f6298dd5bc37c2eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-0a4i-9000000000-bc47c47ade16451259c7JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-a845ea0157abb3d7783bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-42ec023f024176a1c692JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-2bbab52cd9d076b89b2cJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-fb6d2f6298dd5bc37c2eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-bc47c47ade16451259c7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-528a9b0672006e635695JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-a784dfc5bd03549bc072JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9000000000-b71ac391a2b191d6ef01JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-034375837c4c93ddf819JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f031d1f9ac695f944bbdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-64f8448a12a6d78d84e4JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-01oy-9000000000-181ada67a3e5798d4419JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,1H] 2D NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
Concentrations
StatusValueReferenceDetails
Detected and Quantified14 - 35 uM details
Detected but not QuantifiedNot Applicable details
Detected but not QuantifiedNot Applicable details
Detected but not QuantifiedNot Applicable details
Detected and Quantified108 - 701 uM details
Detected and Quantified13 - 37 uM details
Detected and Quantified13 - 37 uM details
Detected and Quantified28 +/- 2 uMFree fatty acid details
Detected and Quantified30 +/- 2 uMFree fatty acid details
Detected and Quantified31 +/- 2 uMFree fatty acid details
Detected and Quantified33 +/- 3 uMFree fatty acid details
Detected and Quantified42 +/- 10 uMFree fatty acid details
Detected and Quantified48 +/- 12.4 uMFree fatty acid details
Detected and Quantified71 +/- 42 uMFree fatty acid details
Detected and Quantified97 +/- 4 uMFree fatty acid
  • Catrienus De Jong...
details
Detected and Quantified6.8 (2.6 - 7.7) uMFree fatty acid
  • Harper, W. J., Go...
details
Detected and Quantified5.7 (2.8 - 7.6) uMFree fatty acid
  • Harper, W. J., Go...
details
Detected and Quantified9.6 (2.6 - 23) uMFree fatty acid
  • Harper, W. J., Go...
details
Detected and Quantified95 (11 - 199) uMFree fatty acid
  • Harper, W. J., Go...
details
Detected and Quantified135 +/- 2 uMFree fatty acid
  • Catrienus De Jong...
details
Detected and Quantified38 +/- 1 uMFree fatty acid details
Detected and Quantified37 +/- 1 uMFree fatty acid details
Detected and Quantified46 +/- 1 uMFree fatty acid details
Detected and Quantified43 +/- 1 uMFree fatty acid details
External LinksNot Available
References
Synthesis ReferenceLaw, David John. Process for the preparation of carboxylic acids and/or derivatives thereof. PCT Int. Appl. (2007), 14pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Klein MS, Almstetter MF, Schlamberger G, Nurnberger N, Dettmer K, Oefner PJ, Meyer HH, Wiedemann S, Gronwald W: Nuclear magnetic resonance and mass spectrometry-based milk metabolomics in dairy cows during early and late lactation. J Dairy Sci. 2010 Apr;93(4):1539-50. doi: 10.3168/jds.2009-2563. [PubMed:20338431 ]
  2. Klein MS, Buttchereit N, Miemczyk SP, Immervoll AK, Louis C, Wiedemann S, Junge W, Thaller G, Oefner PJ, Gronwald W: NMR metabolomic analysis of dairy cows reveals milk glycerophosphocholine to phosphocholine ratio as prognostic biomarker for risk of ketosis. J Proteome Res. 2012 Feb 3;11(2):1373-81. doi: 10.1021/pr201017n. Epub 2011 Dec 9. [PubMed:22098372 ]
  3. Sundekilde UK, Poulsen NA, Larsen LB, Bertram HC: Nuclear magnetic resonance metabonomics reveals strong association between milk metabolites and somatic cell count in bovine milk. J Dairy Sci. 2013 Jan;96(1):290-9. doi: 10.3168/jds.2012-5819. Epub 2012 Nov 22. [PubMed:23182357 ]
  4. Sundekilde UK, Gustavsson F, Poulsen NA, Glantz M, Paulsson M, Larsen LB, Bertram HC: Association between the bovine milk metabolome and rennet-induced coagulation properties of milk. J Dairy Sci. 2014 Oct;97(10):6076-84. doi: 10.3168/jds.2014-8304. Epub 2014 Jul 30. [PubMed:25087032 ]
  5. Buitenhuis AJ, Sundekilde UK, Poulsen NA, Bertram HC, Larsen LB, Sorensen P: Estimation of genetic parameters and detection of quantitative trait loci for metabolites in Danish Holstein milk. J Dairy Sci. 2013 May;96(5):3285-95. doi: 10.3168/jds.2012-5914. Epub 2013 Mar 15. [PubMed:23497994 ]
  6. Lu J, Antunes Fernandes E, Paez Cano AE, Vinitwatanakhun J, Boeren S, van Hooijdonk T, van Knegsel A, Vervoort J, Hettinga KA: Changes in milk proteome and metabolome associated with dry period length, energy balance, and lactation stage in postparturient dairy cows. J Proteome Res. 2013 Jul 5;12(7):3288-96. doi: 10.1021/pr4001306. Epub 2013 Jun 5. [PubMed:23738862 ]
  7. O'Callaghan TF, Vazquez-Fresno R, Serra-Cayuela A, Dong E, Mandal R, Hennessy D, McAuliffe S, Dillon P, Wishart DS, Stanton C, Ross RP: Pasture Feeding Changes the Bovine Rumen and Milk Metabolome. Metabolites. 2018 Apr 6;8(2). pii: metabo8020027. doi: 10.3390/metabo8020027. [PubMed:29642378 ]
  8. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.