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3,4-Dihydro-6,7-Dimethoxy-1(2H)-Naphthalenone
CAS: 13575-75-2 | C12H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13575-75-2
Molecular Formula:
C12H14O3
Molecular Mass:
206.24 g/mol
Names and Synonyms:
3,4-Dihydro-6,7-Dimethoxy-1(2H)-Naphthalenone
1(2H)-Naphthalenone, 3,4-dihydro-6,7-dimethoxy-
3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone
6,7-Dimethoxy-3,4-dihydro-1(2H)-naphthalenone
6,7-Dimethoxy-1-tetralone
6,7-Dimethoxy-α-tetralone
6,7-Dimethoxy-1-oxo-1,2,3,4-tetrahydronaphthalene
NSC 105617
6,7-Dimethoxy-1,2,3,4-tetrahydro-1-oxonaphthalene
6,7-Dimethoxy-3,4-dihydronaphthalen-1(2H)-one
Identifiers:
SMILES:
COc1cc2c(cc1OC)C(=O)CCC2
InChI:
InChI=1S/C12H14O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3
Key Properties
Melting Point
98-99 °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 | 206.24 g/mol | CAS Common Chemistry |
| 206.24099999999993 g/mol | RDKit | |
| 206.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC)=C(OC)C=C2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YNNJHKOXXBIJKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | 3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2228000000000003 | RDKit |
| Molar Refractivity | 56.81450000000003 | RDKit |
