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Tetrahydrofurfuryl Acetate
CAS: 637-64-9 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637-64-9
Molecular Formula:
C7H12O3
Molecular Weight:
144.17 g/mol
Names and Synonyms:
Tetrahydrofurfuryl Acetate
(Oxolan-2-yl)methyl acetate
(Tetrahydrofuran-2-yl)methyl acetate
NSC 4872
2-(Acetoxymethyl)tetrahydrofuran
2-(Acetoxymethyl)oxolane
Tetrahydrofurfuryl acetate
2-Furanmethanol, tetrahydro-, acetate
Furfuryl alcohol, tetrahydro-, acetate
2-Furanmethanol, tetrahydro-, 2-acetate
Identifiers:
SMILES:
CC(=O)OCC1CCCO1
InChI:
InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7284999999999999 | RDKit |
| molecular_mass | 144.17 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tetrahydrofurfuryl_acetate None | Legacy Database |
| cas-boiling-point | 193 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC1OCCC1)C None | Legacy Database |
| cas-density | 1.0770 g/cm3 @ Temp: 23 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AAQDYYFAFXGBFZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Tetrahydrofurfuryl acetate None | Legacy Database |
| wikipedia-name | Tetrahydrofurfuryl acetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.607 | RDKit |
