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2-Propylfuran
CAS: 4229-91-8 | C7H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4229-91-8
Molecular Formula:
C7H10O
Molecular Mass:
110.16 g/mol
Names and Synonyms:
2-Propylfuran
Furan, 2-propyl-
2-Propylfuran
α-Propylfuran
NSC 35553
Identifiers:
SMILES:
CCCc1ccco1
InChI:
InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
Key Properties
Boiling Point
115 °C
CAS Common Chemistry
Density
0.88 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.16 g/mol | CAS Common Chemistry |
| 110.15599999999996 g/mol | RDKit | |
| 110.07316494 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.882 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=CC=C1CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPLJMYOQYRCCBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propylfuran | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.2321 | RDKit |
| Molar Refractivity | 32.70299999999999 | RDKit |
