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(-)-Β-Pinene
CAS: 18172-67-3 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18172-67-3
Molecular Formula:
C10H16
Molecular Weight:
136.23799999999997 g/mol
Names and Synonyms:
(-)-Β-Pinene
Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-
2(10)-Pinene, (1S,5S)-(-)-
Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
l-β-Pinene
(-)-β-Pinene
(-)-2(10)-Pinene
(-)-Nopinene
(1S)-(-)-β-Pinene
(S)-β-Pinene
(S)-(-)-β-Pinene
(-)-(1S)-β-Pinene
(1S)-β-Pinene
(-)-(1S,5S)-β-Pinene
(1S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
Identifiers:
SMILES:
C=C1CC[C@H]2C[C@@H]1C2(C)C
InChI:
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
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 | 136.24 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 166 °C None | Legacy Database |
| cas-canonical-smile | C=C1CCC2CC1C2(C)C None | Legacy Database |
| cas-density | 0.8649 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=WTARULDDTDQWMU-IUCAKERBSA-N None | Legacy Database |
| cas-melting-point | -61 °C None | Legacy Database |
| cas-name | (-)-β-Pinene None | Legacy Database |
| LogP | 2.9987000000000013 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.23799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.125200512 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 | 43.75200000000002 | RDKit |
