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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
Names and Synonyms:
3,4-Dihydro-5,7-Dimethyl-1(2H)-Naphthalenone
1(2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl-
3,4-Dihydro-5,7-dimethyl-1(2H)-naphthalenone
5,7-Dimethyl-1-tetralone
5,7-Dimethyl-1,2,3,4-tetrahydro-1-naphthalenone
5,7-Dimethyl-3,4-dihydro-2H-naphthalen-1-one
NSC 63113
5,7-Dimethyl-3,4-dihydronaphthalen-1(2H)-one
Identifiers:
SMILES:
Cc1cc(C)c2c(c1)C(=O)CCC2
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
Key Properties
Boiling Point
160 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
50 °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 | 174.24 g/mol | CAS Common Chemistry |
| 174.24299999999994 g/mol | RDKit | |
| 174.104465068 g/mol | RDKit | |
| Boiling Point | 160 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 53.18450000000003 | RDKit |
