Methyl 3-Methyl-2-furancarboxylate - CAS 6141-57-7

Catalog:	BB031094
Product Name:	Methyl 3-Methyl-2-furancarboxylate
CAS:	6141-57-7
Synonyms:	3-methyl-2-furancarboxylic acid methyl ester; methyl 3-methylfuran-2-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-methylfuran-2-carboxylate
Description:	Methyl 3-Methyl-2-furancarboxylate (CAS# 6141-57-7) is a volatile substance in the unfermented apple pomace.
Molecular Weight:	140.14
Molecular Formula:	C7H8O3
Canonical SMILES:	CC1=C(OC=C1)C(=O)OC
InChI:	InChI=1S/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
InChI Key:	AQQYRDKMXXSIMP-UHFFFAOYSA-N
Boiling Point:	60 °C (1 torr)
MDL:	MFCD00014110
LogP:	1.37460

Publication Number	Title	Priority Date
US-2021023044-A1	Cannabis based therapeutic and method of use	20180223
EP-3738956-A1	Cxcr2 antagonist	20180111
US-2020339549-A1	Cxcr2 antagonist	20180111
JP-2018103164-A	Water treatment system	20161228
JP-6819284-B2	Water treatment system	20161228

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	133
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.047344113
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.047344113
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5