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Molecule
2-Furancarboxylic Acid, Tetrahydro-, Methyl Ester
CAS: 37443-42-8 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37443-42-8
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
37443-42-8
SMILES
COC(=O)C1CCCO1
InChI Key
IXHZGHPQQTXOKV-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-8-6(7)5-3-2-4-9-5/h5H,2-4H2,1H3
Names and Synonyms
- 2-Furancarboxylic Acid, Tetrahydro-, Methyl Ester Systematic Name
- 2-Furancarboxylic acid, tetrahydro-, methyl ester Synonym
- 2-Furoic acid, tetrahydro-, methyl ester Synonym
- Methyl tetrahydro-2-furancarboxylate Synonym
- Tetrahydro-2-furancarboxylic acid methyl ester Synonym
- Tetrahydro-2-furoic acid methyl ester Synonym
- Methyl 2-tetrahydrofuroate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1080 g/cm3 @ 20 °C | 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 |
| 0.3384 | RDKit | |
| Molar Refractivity | 30.989999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
| Boiling Point | 179.5-180.5 °C @ 736 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 130.14 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
