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2-Heptylfuran
CAS: 3777-71-7 | C11H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3777-71-7
Molecular Formula:
C11H18O
Molecular Mass:
166.26 g/mol
Names and Synonyms:
2-Heptylfuran
Furan, 2-heptyl-
2-Heptylfuran
2-n-Heptylfuran
Identifiers:
SMILES:
CCCCCCCc1ccco1
InChI:
InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
Key Properties
Boiling Point
83-84 °C @ Press: 11 Torr
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 | 166.26 g/mol | CAS Common Chemistry |
| 166.264 g/mol | RDKit | |
| 166.135765196 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8794 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 83-84 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C=CC=C1CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BHTUFJXTYNLISA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Heptylfuran | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 3.792500000000003 | RDKit |
| Molar Refractivity | 51.17100000000004 | RDKit |
