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Molecule
1,3-Dimethyladamantane
CAS: 702-79-4 · C12H20
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 702-79-4
- Molecular Formula
- C12H20
- Molecular Mass
- 164.29 g/mol
Identifiers
CAS Registry Number
702-79-4
SMILES
CC12CC3CC(C1)CC(C)(C3)C2
InChI Key
CWNOIUTVJRWADX-UHFFFAOYSA-N
InChI
InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
Names and Synonyms
- 1,3-Dimethyladamantane Systematic Name
- Tricyclo[3.3.1.13,7]decane, 1,3-dimethyl- Synonym
- Adamantane, 1,3-dimethyl- Synonym
- 1,3-Dimethyltricyclo[3.3.1.13,7]decane Synonym
- 1,3-Dimethyladamantane Synonym
- 3,5-Dimethyladamantane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.29 g/mol | CAS Common Chemistry |
| 164.29199999999997 g/mol | RDKit | |
| 164.292 g/mol | RDKit | |
| Canonical SMILES | CC12CC3CC(C1)CC(C)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CWNOIUTVJRWADX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethyladamantane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6128000000000027 | RDKit |
| 3.6128 | RDKit | |
| Molar Refractivity | 50.896000000000036 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.15650064 g/mol | RDKit |
| Boiling Point | 203-213 °C @ 746 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 164.29 g/mol. Edit any field — others recompute live.
