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Record Information
Version	2.0
Creation Date	2015-06-08 15:46:49 -0600
Update Date	2015-08-05 16:22:05 -0600
Secondary Accession Numbers	ECMDB23876
Identification
Name:	Ketone
Description	A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H)
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xa91ce950> Close
Synonyms:	Anisol Anisole, 8ci Anizol HSDB 44 Methoxy-benzene Methoxy-benzene (anisol) Methoxybenzene Methyl phenyl ether Methyl phenyl-ether Phenol methyl ether Phenoxymethane Phenyl methyl ether
Chemical Formula:	C7H8O
Weight:	Average: 108.1378 Monoisotopic: 108.057514878
InChI Key:	RDOXTESZEPMUJZ-UHFFFAOYSA-N
InChI:	InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
CAS number:	Not Available
IUPAC Name:	anisole
Traditional IUPAC Name:	anisole
SMILES:	COC1=CC=CC=C1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Phenol ethers
Sub Class	Anisoles
Direct Parent	Anisoles
Alternative Parents	Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
Substituents	Phenoxy compound Methoxybenzene Anisole Alkyl aryl ether Monocyclic benzene moiety Ether Organic oxygen compound Hydrocarbon derivative Organooxygen compound Aromatic homomonocyclic compound
Molecular Framework	Aromatic homomonocyclic compounds
External Descriptors	monomethoxybenzene (CHEBI:16579 ) a small molecule (CPD-395 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 3.14 g/L ALOGPS logP 2.1 ALOGPS logP 1.82 ChemAxon logS -1.5 ALOGPS pKa (Strongest Basic) -4.8 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 9.23 Ų ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 32.52 m³·mol⁻¹ ChemAxon Polarizability 11.8 ų ChemAxon Number of Rings 1 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:	Primary alcohol + NAD + Secondary alcohol <> Aldehyde + NADH + Hydrogen ion + Ketone
SMPDB Pathways:	Fatty acid metabolism PW000796
KEGG Pathways:	1- and 2-Methylnaphthalene degradation ec00624 3-Chloroacrylic acid degradation ec00641 Butanoate metabolism ec00650 Chloroalkane and chloroalkene degradation ec00625 Drug metabolism - cytochrome P450 ec00982 Fatty acid metabolism ec00071 Glycine, serine and threonine metabolism ec00260 Glycolysis / Gluconeogenesis ec00010 Metabolic pathways eco01100 Metabolism of xenobiotics by cytochrome P450 ec00980 Microbial metabolism in diverse environments ec01120 Naphthalene degradation ec00626 Pyruvate metabolism ec00620 Retinol metabolism ec00830 Tyrosine metabolism ec00350 alpha-Linolenic acid metabolism ec00592
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key GC-MS GC-MS Spectrum - EI-B (Non-derivatized) splash10-0ar0-9300000000-9d7f6749c18da0bb17a5 View in MoNA GC-MS GC-MS Spectrum - EI-B (Non-derivatized) splash10-0ar0-9500000000-a1231ee8ae74f750d865 View in MoNA GC-MS GC-MS Spectrum - EI-B (Non-derivatized) splash10-0ar0-9300000000-03da541e1b0fc350901b View in MoNA GC-MS GC-MS Spectrum - EI-B (Non-derivatized) splash10-0ar0-9300000000-9d7f6749c18da0bb17a5 View in MoNA GC-MS GC-MS Spectrum - EI-B (Non-derivatized) splash10-0ar0-9500000000-a1231ee8ae74f750d865 View in MoNA GC-MS GC-MS Spectrum - EI-B (Non-derivatized) splash10-0ar0-9300000000-03da541e1b0fc350901b View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0a4i-9600000000-f06ab1867fa492dc70a4 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4i-0900000000-fb9a846e2f1273e85651 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4i-0900000000-fd57d4e57fb46af8410b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0ufr-9100000000-af620e455f4ce9717299 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-0900000000-ea0356f73dec1cbb2a6f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4i-0900000000-8868de2e79fc0bfe5bb9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-056r-9100000000-d3dbb7dea314eff0968f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-0900000000-3f09649991cc4cfcf1ec View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4i-2900000000-5c0fe116caf5f5fa594c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-01t9-9000000000-04348f17640621a98bf5 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4i-0900000000-a9b5691a81bc9d478706 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4i-7900000000-2fb84cb3e84d8e17e508 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-004i-9000000000-4441fb8ba209a5f3d576 View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C 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 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16579 HMDB ID HMDB0033895 Pubchem Compound ID 7519 Kegg ID C01450 ChemSpider ID 7238 Wikipedia ID Anisole BioCyc ID Not Available