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2,3-Dihydro-2,2,4,6,7-Pentamethylbenzofuran
CAS: 142874-81-5 | C13H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142874-81-5
Molecular Formula:
C13H18O
Molecular Mass:
190.29 g/mol
Names and Synonyms:
2,3-Dihydro-2,2,4,6,7-Pentamethylbenzofuran
Benzofuran, 2,3-dihydro-2,2,4,6,7-pentamethyl-
2,3-Dihydro-2,2,4,6,7-pentamethylbenzofuran
Identifiers:
SMILES:
Cc1cc(C)c2c(c1C)OC(C)(C)C2
InChI:
InChI=1S/C13H18O/c1-8-6-9(2)11-7-13(4,5)14-12(11)10(8)3/h6H,7H2,1-5H3
Key Properties
Melting Point
44-46 °C
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 | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.135765196 g/mol | RDKit | |
| Canonical SMILES | O1C=2C(=C(C=C(C2CC1(C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O/c1-8-6-9(2)11-7-13(4,5)14-12(11)10(8)3/h6H,7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTVLAWLRJVKWCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-46 °C | CAS Common Chemistry |
| Name | 2,3-Dihydro-2,2,4,6,7-pentamethylbenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.3253600000000016 | RDKit |
| Molar Refractivity | 59.064000000000036 | RDKit |
