ContaminantDB: 6-METHYLCOUMARIN

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:15:02 UTC

Update Date

2016-11-09 01:09:45 UTC

Accession Number

CHEM006543

Identification

Common Name

6-METHYLCOUMARIN

Class

Small Molecule

Description

A member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
5-Methyl-2-hydroxyphenylpropenoic acid lactone	ChEBI
6-Methyl-1,2-benzopyrone	ChEBI
6-Methyl-2H-1-benzopyran-2-one	ChEBI
6-Methyl-cis-O-coumarinic lactone	ChEBI
6-Methylbenzopyrone	ChEBI
6-Methylcoumarinic anhydride	ChEBI
Methyl coumarin	ChEBI
5-Methyl-2-hydroxyphenylpropenoate lactone	Generator
6-Methyl coumarin	HMDB
6-Methyl-1, 2-benzopyrone	HMDB
6-Methyl-2H-chromen-2-one	HMDB
6-Methyl-coumarin	HMDB
6-Methylcumarin	HMDB
Cocodescol	HMDB
Pralina	HMDB
Toncair	HMDB
Toncarine	HMDB

Chemical Formula

C₁₀H₈O₂

Average Molecular Mass

160.169 g/mol

Monoisotopic Mass

160.052 g/mol

CAS Registry Number

92-48-8

IUPAC Name

6-methyl-2H-chromen-2-one

Traditional Name

6-methylchromen-2-one

SMILES

CC1=CC2=C(OC(=O)C=C2)C=C1

InChI Identifier

InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3

InChI Key

FXFYOPQLGGEACP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
1-benzopyran
Benzopyran
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coumarins (CHEBI:563586 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	46.59 m³·mol⁻¹	ChemAxon
Polarizability	16.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03yi-0900000000-8eac7de5eeeaaeff00ca	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0900000000-390c548b016af21d252a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0900000000-056c89ae0fa708b65bf8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0900000000-f8e4cc4eb2f58dfd352d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-1900000000-e36784c6e8d76daf748d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0pvi-2900000000-4a210ddd6989544b7fcd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1900000000-e36784c6e8d76daf748d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0900000000-f8e4cc4eb2f58dfd352d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-390c548b016af21d252a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-056c89ae0fa708b65bf8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0pvi-2900000000-64857d9db17c19d274fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0pvi-2900000000-4a210ddd6989544b7fcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-119f3d995862d1776628	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-cad2ea6af6a22b5812ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-4900000000-b5172e9fd3c9c9023ffb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-3487a9c00e8f7083ace4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-060ad0442474cb29df31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1900000000-48f60509f86e42c2e22f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-6f40c4d36802e964db69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-a2ba1622817361f4840f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0560-1900000000-380fa4f83212c1a888f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-15dd0e6de464cf1ae8f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-712a6daa69a510534ef0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7900000000-588191f79d3ef94ff1c6	Spectrum