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Molecule
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
Identifiers
CAS Registry Number
142874-81-5
SMILES
Cc1cc(C)c2c(c1C)OC(C)(C)C2
InChI Key
YTVLAWLRJVKWCF-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O/c1-8-6-9(2)11-7-13(4,5)14-12(11)10(8)3/h6H,7H2,1-5H3
Names and Synonyms
- 2,3-Dihydro-2,2,4,6,7-Pentamethylbenzofuran Systematic Name
- Benzofuran, 2,3-dihydro-2,2,4,6,7-pentamethyl- Synonym
- 2,3-Dihydro-2,2,4,6,7-pentamethylbenzofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.286 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 |
| 3.3254 | RDKit | |
| 3.46 | chempirical lib | |
| Molar Refractivity | 59.064000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 190.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O.
