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Cis-Pinane
CAS: 6876-13-7 | C10H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6876-13-7
Molecular Formula:
C10H18
Molecular Weight:
138.254 g/mol
Names and Synonyms:
Cis-Pinane
(±)-trans-Pinane
cis-Pinane
rel-(1R,2S,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptane
Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, (1α,2β,5α)-
Pinane, stereoisomer
Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, (1R,2S,5R)-rel-
Identifiers:
SMILES:
C[C@H]1CC[C@@H]2C[C@H]1C2(C)C
InChI:
InChI=1/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/s2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.25 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 167-168 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | CC1CCC2CC1C2(C)C None | Legacy Database |
| cas-density | 0.8590 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/s2 None | Legacy Database |
| cas-inchi-key | InChIKey=XOKSLPVRUOBDEW-PQCSWJAFNA-N None | Legacy Database |
| cas-name | cis-Pinane None | Legacy Database |
| LogP | 3.0786000000000016 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.254 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.140850576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.77600000000002 | RDKit |
