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Molecule
Tetrahydro-2-Furoic Acid
CAS: 16874-33-2 · C5H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16874-33-2
- Molecular Formula
- C5H8O3
- Molecular Mass
- 116.12 g/mol
Identifiers
CAS Registry Number
16874-33-2
SMILES
O=C(O)C1CCCO1
InChI Key
UJJLJRQIPMGXEZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)
Names and Synonyms
- Tetrahydro-2-Furoic Acid Common Name
- 2-Furancarboxylic acid, tetrahydro- Synonym
- 2-Furoic acid, tetrahydro- Synonym
- Tetrahydro-2-furancarboxylic acid Synonym
- Tetrahydro-2-furoic acid Synonym
- (±)-Tetrahydro-2-furoic acid Synonym
- (R,S)-Tetrahydrofuran-2-carboxylic acid Synonym
- NSC 521564 Synonym
- (±)-Tetrahydrofuran-2-carboxylic acid Synonym
- 1,2,3,4-Tetrahydrofuran-2-carboxylic acid Synonym
- Tetrahydrofuran-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.11600000000001 g/mol | RDKit | |
| 116.116 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.218 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrahydro-2-furoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1OCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=UJJLJRQIPMGXEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | (±)-Tetrahydro-2-furoic acid | CAS Common Chemistry |
| Tetrahydro-2-furoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.25 | RDKit |
| Molar Refractivity | 26.60979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 116.047344116 g/mol | RDKit |
| Boiling Point | 128-129 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 116.12 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O3.
