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Molecule
Tetrahydrofurfuryl Acetate
CAS: 637-64-9 · C7H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 637-64-9
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
637-64-9
SMILES
CC(=O)OCC1CCCO1
InChI Key
AAQDYYFAFXGBFZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3
Names and Synonyms
- Tetrahydrofurfuryl Acetate Common Name
- 2-Furanmethanol, tetrahydro-, 2-acetate Synonym
- Furfuryl alcohol, tetrahydro-, acetate Synonym
- 2-Furanmethanol, tetrahydro-, acetate Synonym
- Tetrahydrofurfuryl acetate Synonym
- 2-(Acetoxymethyl)oxolane Synonym
- 2-(Acetoxymethyl)tetrahydrofuran Synonym
- NSC 4872 Synonym
- (Tetrahydrofuran-2-yl)methyl acetate Synonym
- (Oxolan-2-yl)methyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0770 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrahydrofurfuryl_acetate | CAS Common Chemistry |
| Boiling Point | 193 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1OCCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AAQDYYFAFXGBFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydrofurfuryl acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.7284999999999999 | RDKit |
| 0.7285 | RDKit | |
| Molar Refractivity | 35.607 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 144.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 144.17 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
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