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methyl coumalate
2H-pyran-5-carboxylic acid, 2-oxo-, methyl ester (8CI)(9CI)

Supplier Sponsors

Name:methyl 6-oxopyran-3-carboxylate
CAS Number: 6018-41-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:227-871-1
FDA UNII: 1S7TMF0R8T
Nikkaji Web:J223.951E
Beilstein Number:0126301
MDL:MFCD00010120
XlogP3-AA:0.40 (est)
Molecular Weight:154.12162000
Formula:C7 H6 O4
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:information only not used for fragrances or flavors
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 265.90 °C. @ 760.00 mm Hg (est)
Flash Point: 279.00 °F. TCC ( 137.00 °C. ) (est)
logP (o/w): -0.660 (est)
Soluble in:
 water, 120 mg/L @ 37 °C (exp)
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Methyl coumalate 98%
Santa Cruz Biotechnology
For experimental / research use only.
Methyl Coumalate
Sigma-Aldrich: Aldrich
For experimental / research use only.
Methyl Coumalate 98%
TCI AMERICA
For experimental / research use only.
Methyl Coumalate >96.0%(GC)
 
Safety Information:
Preferred SDS: View
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
information only not used for fragrances or flavors
Recommendation for methyl coumalate usage levels up to:
 not for fragrance use.
 
Recommendation for methyl coumalate flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :80113
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
methyl 6-oxopyran-3-carboxylate
Chemidplus:0006018413
 
References:
 methyl 6-oxopyran-3-carboxylate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):80113
Pubchem (sid):135036888
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2933.29.9000
ChemSpider:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 coumalic acid, methyl ester
 methyl 2-oxo-2H-pyran-5-carboxylate
 methyl 6-oxopyran-3-carboxylate
2H-pyran-5-carboxylic acid, 2-oxo-, methyl ester
2H-pyran-5-carboxylic acid, 2-oxo-, methyl ester (8CI)(9CI)
 

Articles:

PubMed:Understanding the domino reaction between 3-chloroindoles and methyl coumalate yielding carbazoles. A DFT study.
PubMed:Et3N-catalyzed tandem formal [4 + 3] annulation/decarboxylation/isomerization of methyl coumalate with imine esters: access to functionalized azepine derivatives.
PubMed:First inverse electron-demand Diels-Alder methodology of 3-chloroindoles and methyl coumalate to carbazoles.
PubMed:Phosphine-catalyzed [4 + 3] annulation for the synthesis of highly functionalized bicyclo[3.2.2]nonadienes.
 
Notes:
None found
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