Back to Search
2-Pentylfuran
CAS: 3777-69-3 | C9H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3777-69-3
Molecular Formula:
C9H14O
Molecular Weight:
138.20999999999998 g/mol
Names and Synonyms:
2-Pentylfuran
Furan, 2-pentyl-
2-Pentylfuran
2-n-Pentylfuran
2-Amylfuran
Dihydro-5-pentyl-2(hydro)-furan
Identifiers:
SMILES:
CCCCCc1ccco1
InChI:
InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
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 | 138.21 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| cas-boiling-point | 64-65 °C @ Press: 20.5 Torr None | Legacy Database |
| cas-canonical-smile | O1C=CC=C1CCCCC None | Legacy Database |
| cas-density | 0.838 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YVBAUDVGOFCUSG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Pentylfuran None | Legacy Database |
| LogP | 3.0123000000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.20999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 13.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.93700000000002 | RDKit |
