ECMDB: Ketone (ECMDB23876) (M2MDB005575)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References XML

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

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

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

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

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:

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 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	32.52 m³·mol⁻¹	ChemAxon
Polarizability	11.8 Å³	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

Ketone (ECMDB23876) (M2MDB005575)

Structure for #<Compound:0xb005afa4>