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1,3,5-Trimethyladamantane
CAS: 707-35-7 | C13H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
707-35-7
Molecular Formula:
C13H22
Molecular Mass:
178.32 g/mol
Names and Synonyms:
1,3,5-Trimethyladamantane
Tricyclo[3.3.1.13,7]decane, 1,3,5-trimethyl-
Adamantane, 1,3,5-trimethyl-
1,3,5-Trimethyltricyclo[3.3.1.13,7]decane
1,3,5-Trimethyladamantane
Identifiers:
SMILES:
CC12CC3CC(C)(C1)CC(C)(C3)C2
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
Key Properties
Boiling Point
88.0-89.5 °C @ Press: 19 Torr
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 | 178.32 g/mol | CAS Common Chemistry |
| 178.319 g/mol | RDKit | |
| 178.172150704 g/mol | RDKit | |
| Boiling Point | 88.0-89.5 °C @ Press: 19 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.51300000000005 | RDKit |
