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Molecule
3,4-Dihydro-5,7-Dimethyl-1(2H)-Naphthalenone
CAS: 13621-25-5 · C12H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13621-25-5
- Molecular Formula
- C12H14O
- Molecular Mass
- 174.24 g/mol
Identifiers
CAS Registry Number
13621-25-5
SMILES
Cc1cc(C)c2c(c1)C(=O)CCC2
InChI Key
UYJCNOMEGPDXMV-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3
Names and Synonyms
- 3,4-Dihydro-5,7-Dimethyl-1(2H)-Naphthalenone Systematic Name
- 1(2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl- Synonym
- 3,4-Dihydro-5,7-dimethyl-1(2H)-naphthalenone Synonym
- 5,7-Dimethyl-1-tetralone Synonym
- 5,7-Dimethyl-1,2,3,4-tetrahydro-1-naphthalenone Synonym
- 5,7-Dimethyl-3,4-dihydro-2H-naphthalen-1-one Synonym
- NSC 63113 Synonym
- 5,7-Dimethyl-3,4-dihydronaphthalen-1(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.24299999999994 g/mol | RDKit | |
| 174.243 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=C(C=C(C2CCC1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYJCNOMEGPDXMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 3,4-Dihydro-5,7-dimethyl-1(2H)-naphthalenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.822440000000001 | RDKit |
| 2.8224 | RDKit | |
| 2.77 | chempirical lib | |
| Molar Refractivity | 53.18450000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 174.104465068 g/mol | RDKit |
| Boiling Point | 160 °C @ 14 Torr | CAS Common Chemistry |
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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| 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 = 174.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O.
