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Molecule
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
Identifiers
CAS Registry Number
13575-75-2
SMILES
COc1cc2c(cc1OC)C(=O)CCC2
InChI Key
YNNJHKOXXBIJKK-UHFFFAOYSA-N
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
Names and Synonyms
- 3,4-Dihydro-6,7-Dimethoxy-1(2H)-Naphthalenone Systematic Name
- 1(2H)-Naphthalenone, 3,4-dihydro-6,7-dimethoxy- Synonym
- 3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone Synonym
- 6,7-Dimethoxy-3,4-dihydro-1(2H)-naphthalenone Synonym
- 6,7-Dimethoxy-1-tetralone Synonym
- 6,7-Dimethoxy-α-tetralone Synonym
- 6,7-Dimethoxy-1-oxo-1,2,3,4-tetrahydronaphthalene Synonym
- NSC 105617 Synonym
- 6,7-Dimethoxy-1,2,3,4-tetrahydro-1-oxonaphthalene Synonym
- 6,7-Dimethoxy-3,4-dihydronaphthalen-1(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.24 g/mol | CAS Common Chemistry |
| 206.24099999999993 g/mol | RDKit | |
| 206.241 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 |
| 2.2228 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 56.81450000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 206.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 206.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O3.
