Back to Search
Demethoxyencecalin
CAS: 19013-07-1 | C13H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19013-07-1
Molecular Formula:
C13H14O2
Molecular Mass:
202.25 g/mol
Names and Synonyms:
Demethoxyencecalin
Ethanone, 1-(2,2-dimethyl-2H-1-benzopyran-6-yl)-
Ketone, 2,2-dimethyl-2H-1-benzopyran-6-yl methyl
1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone
Desmethoxyencecalin
6-Acetyl-2,2-dimethylchromene
Demethoxyencecalin
6-Acetyl-2,2-dimethyl-2H-1-benzopyran
1-(2,2-Dimethylchromen-6-yl)ethanone
1-(2,2-Dimethyl-2H-chromen-6-yl)ethan-1-one
1-(2,2-Dimethyl-2H-chromen-6-yl)ethanone
Identifiers:
SMILES:
CC(=O)c1ccc2c(c1)C=CC(C)(C)O2
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
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 | 202.25 g/mol | CAS Common Chemistry |
| 202.25299999999996 g/mol | RDKit | |
| 202.099379688 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 |
| Molar Refractivity | 60.187500000000036 | RDKit |
