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2-Furancarboxylic Acid, Tetrahydro-, Methyl Ester
CAS: 37443-42-8 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37443-42-8
Molecular Formula:
C6H10O3
Molecular Mass:
130.14 g/mol
Names and Synonyms:
2-Furancarboxylic Acid, Tetrahydro-, Methyl Ester
2-Furancarboxylic acid, tetrahydro-, methyl ester
2-Furoic acid, tetrahydro-, methyl ester
Methyl tetrahydro-2-furancarboxylate
Tetrahydro-2-furancarboxylic acid methyl ester
Tetrahydro-2-furoic acid methyl ester
Methyl 2-tetrahydrofuroate
Identifiers:
SMILES:
COC(=O)C1CCCO1
InChI:
InChI=1S/C6H10O3/c1-8-6(7)5-3-2-4-9-5/h5H,2-4H2,1H3
Key Properties
Boiling Point
179.5-180.5 °C @ Press: 736 Torr
CAS Common Chemistry
Density
1.11 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 | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1080 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 179.5-180.5 °C @ Press: 736 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1OCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-8-6(7)5-3-2-4-9-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXHZGHPQQTXOKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Furancarboxylic acid, tetrahydro-, methyl ester | 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 | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.3383999999999998 | RDKit |
| Molar Refractivity | 30.989999999999988 | RDKit |
