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Molecule
Demethoxyencecalin
CAS: 19013-07-1 · C13H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19013-07-1
- Molecular Formula
- C13H14O2
- Molecular Mass
- 202.25 g/mol
Identifiers
CAS Registry Number
19013-07-1
SMILES
CC(=O)c1ccc2c(c1)C=CC(C)(C)O2
InChI Key
ZAJTXVHECZCXLH-UHFFFAOYSA-N
InChI
InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3
Names and Synonyms
- Demethoxyencecalin Common Name
- Ethanone, 1-(2,2-dimethyl-2H-1-benzopyran-6-yl)- Synonym
- Ketone, 2,2-dimethyl-2H-1-benzopyran-6-yl methyl Synonym
- 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone Synonym
- Desmethoxyencecalin Synonym
- 6-Acetyl-2,2-dimethylchromene Synonym
- Demethoxyencecalin Synonym
- 6-Acetyl-2,2-dimethyl-2H-1-benzopyran Synonym
- 1-(2,2-Dimethylchromen-6-yl)ethanone Synonym
- 1-(2,2-Dimethyl-2H-chromen-6-yl)ethan-1-one Synonym
- 1-(2,2-Dimethyl-2H-chromen-6-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.25299999999996 g/mol | RDKit | |
| 202.253 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=2OC(C=CC2C1)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAJTXVHECZCXLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Demethoxyencecalin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0734000000000012 | RDKit |
| 3.0734 | RDKit | |
| Molar Refractivity | 60.187500000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 202.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 202.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14O2.
