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2-Butylbenzofuran
CAS: 4265-27-4 | C12H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4265-27-4
Molecular Formula:
C12H14O
Molecular Mass:
174.24 g/mol
Names and Synonyms:
2-Butylbenzofuran
Benzofuran, 2-butyl-
2-Butylbenzofuran
2-Butylbenzo[b]furan
2-Butyl-1-benzofuran
2-(n-Butyl)benzofuran
Identifiers:
SMILES:
CCCCc1cc2ccccc2o1
InChI:
InChI=1S/C12H14O/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3
Key Properties
Boiling Point
129 °C @ Press: 15 Torr
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 | 174.24 g/mol | CAS Common Chemistry |
| 174.24299999999997 g/mol | RDKit | |
| 174.104465068 g/mol | RDKit | |
| Boiling Point | 129 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2C=C1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVJKFJDEVKABNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butylbenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 3.775400000000003 | RDKit |
| Molar Refractivity | 54.826000000000036 | RDKit |
