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Molecule
1,3,5-Trimethyladamantane
CAS: 707-35-7 · C13H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 707-35-7
- Molecular Formula
- C13H22
- Molecular Mass
- 178.32 g/mol
Identifiers
CAS Registry Number
707-35-7
SMILES
CC12CC3CC(C)(C1)CC(C)(C3)C2
InChI Key
WCACLGXPFTYVEL-UHFFFAOYSA-N
InChI
InChI=1S/C13H22/c1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h10H,4-9H2,1-3H3
Names and Synonyms
- 1,3,5-Trimethyladamantane Systematic Name
- Tricyclo[3.3.1.13,7]decane, 1,3,5-trimethyl- Synonym
- Adamantane, 1,3,5-trimethyl- Synonym
- 1,3,5-Trimethyltricyclo[3.3.1.13,7]decane Synonym
- 1,3,5-Trimethyladamantane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.32 g/mol | CAS Common Chemistry |
| 178.319 g/mol | RDKit | |
| Canonical SMILES | CC12CC3CC(C)(C1)CC(C)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H22/c1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h10H,4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCACLGXPFTYVEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-Trimethyladamantane | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 4.002900000000003 | RDKit |
| 4.0029 | RDKit | |
| Molar Refractivity | 55.51300000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 178.172150704 g/mol | RDKit |
| Boiling Point | 88.0-89.5 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.32 g/mol. Edit any field — others recompute live.
