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6141-57-7 molecular structure
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methyl 3-methylfuran-2-carboxylate

ChemBase ID: 76121
Molecular Formular: C7H8O3
Molecular Mass: 140.13662
Monoisotopic Mass: 140.04734412
SMILES and InChIs

SMILES:
o1ccc(c1C(=O)OC)C
Canonical SMILES:
COC(=O)c1occc1C
InChI:
InChI=1S/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
InChIKey:
AQQYRDKMXXSIMP-UHFFFAOYSA-N

Cite this record

CBID:76121 http://www.chembase.cn/molecule-76121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-methylfuran-2-carboxylate
IUPAC Traditional name
methyl 3-methylfuran-2-carboxylate
Synonyms
Methyl 3-methyl-2-furoate
3-Methylfuran-2-carboxylic acid methyl ester
3-Methyl-2-furancarboxylic Acid Methyl Ester
3-Methyl-2-furoic Acid Methyl Ester
Methyl 3-Methyl-2-furancarboxylate
Methyl 3-Methyl-2-furoate
NSC 508754
Methyl 3-Methylfuroate
Methyl 3-methyl-2-furoate
3-methylfuran-2-carboxylic acid methyl ester 3-methyl-2-furoic acid,methyl ester methyl 3-methyl-2-furoate methyl 3-methyl-2-furancarboxylate methyl 3-methylfuran-2-carboxylate
methyl 3-methylfuran-2-carboxylate
3-甲基-2-呋喃甲酸甲酯
3-甲基-2-糠酸甲酯
CAS Number
6141-57-7
EC Number
228-131-0
MDL Number
MFCD00014110
Beilstein Number
116835
PubChem SID
24884951
162041036
PubChem CID
350231

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5503908  LogD (pH = 7.4) 1.5503908 
Log P 1.5503908  Molar Refractivity 35.5154 cm3
Polarizability 13.441086 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
33-37°C expand Show data source
34-38 °C expand Show data source
36 - 38°C expand Show data source
Boiling Point
60°C/1mm expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
82°C(180°F) expand Show data source
Hydrophobicity(logP)
1.786 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 667986 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - M322650 external link
Methyl 3-Methylfuroate is a volatile substance in the unfermented apple pomace.

REFERENCES

REFERENCES

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  • • Peralta, R.R., et al.: J. Agric. Food Chem., 44, 3606 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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