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1,4,5,8-Tetrahydro-2,7-Dimethoxynaphthalene
CAS: 1614-82-0 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1614-82-0
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
1,4,5,8-Tetrahydro-2,7-Dimethoxynaphthalene
Naphthalene, 1,4,5,8-tetrahydro-2,7-dimethoxy-
1,4,5,8-Tetrahydro-2,7-dimethoxynaphthalene
2,7-Dimethoxy-1,4,5,8-tetrahydronaphthalene
Identifiers:
SMILES:
COC1=CCC2=C(C1)CC(OC)=CC2
InChI:
InChI=1S/C12H16O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h5-6H,3-4,7-8H2,1-2H3
Key Properties
Melting Point
67-68 °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 | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Canonical SMILES | O(C1=CCC2=C(C1)CC(OC)=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h5-6H,3-4,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWPPYWWWEVISEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | 1,4,5,8-Tetrahydro-2,7-dimethoxynaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.9312000000000014 | RDKit |
| Molar Refractivity | 55.67800000000003 | RDKit |
