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Methyl 2-Furoate
CAS: 611-13-2 | C6H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-13-2
Molecular Formula:
C6H6O3
Molecular Mass:
126.11 g/mol
Names and Synonyms:
Methyl 2-Furoate
2-Furancarboxylic acid, methyl ester
2-Furoic acid, methyl ester
Methyl pyromucate
Methyl 2-furoate
Pyromucic acid methyl ester
Methyl 2-furancarboxylate
2-(Methoxycarbonyl)furan
Methyl 2-furylcarboxylate
Methyl α-furoate
NSC 35551
5-(Methoxymethyl)-furoic acid
Identifiers:
SMILES:
COC(=O)c1ccco1
InChI:
InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
Key Properties
Boiling Point
181.3 °C
CAS Common Chemistry
Density
1.18 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11099999999998 g/mol | RDKit | |
| 126.031694052 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1783 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 181.3 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDJLSECJEQSPKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-furoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 1.0661999999999998 | RDKit |
| Molar Refractivity | 30.047499999999992 | RDKit |
