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6148-34-1 molecular structure
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methyl 2,5-dimethylfuran-3-carboxylate

ChemBase ID: 146770
Molecular Formular: C8H10O3
Molecular Mass: 154.1632
Monoisotopic Mass: 154.06299418
SMILES and InChIs

SMILES:
Cc1cc(c(o1)C)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(oc1C)C
InChI:
InChI=1S/C8H10O3/c1-5-4-7(6(2)11-5)8(9)10-3/h4H,1-3H3
InChIKey:
MNFOIGQBJZVPCS-UHFFFAOYSA-N

Cite this record

CBID:146770 http://www.chembase.cn/molecule-146770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,5-dimethylfuran-3-carboxylate
IUPAC Traditional name
methyl 2,5-dimethylfuran-3-carboxylate
Synonyms
Methyl 2,5-dimethyl-3-furancarboxylate
2,5-二甲基-3-呋喃羧酸甲酯
CAS Number
6148-34-1
EC Number
228-155-1
MDL Number
MFCD00010303
Beilstein Number
116271
PubChem SID
24865144
162240962
24855987
PubChem CID
80248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.516091  LogD (pH = 7.4) 1.516091 
Log P 1.516091  Molar Refractivity 40.8961 cm3
Polarizability 15.194068 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)
Boiling Point
198 °C(lit.) expand Show data source
Flash Point
177.8 °F expand Show data source
81 °C expand Show data source
Density
1.037 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.475 expand Show data source
n20/D 1.475(lit.) 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95% (GC) expand Show data source
95% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C8H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 263621 external link
Packaging
50 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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