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Tetrahydrofurfuryl Alcohol
CAS: 97-99-4 | C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-99-4
Molecular Formula:
C5H10O2
Molecular Weight:
102.13300000000001 g/mol
Names and Synonyms:
Tetrahydrofurfuryl Alcohol
QO THFA
(Oxolan-2-yl)methanol
(±)-Tetrahydrofurfuryl alcohol
(Tetrahydrofuran-2-yl)methanol
NSC 15434
Rac-(Tetrahydrofuran-2-yl)methanol
Tetrahydro-2-furanylmethanol
2-(Hydroxymethyl)tetrahydrofuran
THFA
Tetrahydro-2-furylmethanol
Tetrahydrofurfuryl alcohol
Tetrahydro-2-furancarbinol
Tetrahydro-2-furanmethanol
Furfuryl alcohol, tetrahydro-
2-Furanmethanol, tetrahydro-
Identifiers:
SMILES:
OCC1CCCO1
InChI:
InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 102.13 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tetrahydrofurfuryl_alcohol None | Legacy Database |
| cas-boiling-point | 178 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCC1OCCC1 None | Legacy Database |
| cas-density | 1.0544 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BSYVTEYKTMYBMK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-80 °C None | Legacy Database |
| cas-name | Tetrahydrofurfuryl alcohol None | Legacy Database |
| wikipedia-name | Tetrahydrofurfuryl alcohol None | Legacy Database |
| LogP | 0.15769999999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.13300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.05979999999999 | RDKit |
