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Molecule
Β-Pinene
CAS: 127-91-3 · C10H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127-91-3
- Molecular Formula
- C10H16
- Molecular Mass
- 136.24 g/mol
Identifiers
CAS Registry Number
127-91-3
SMILES
C=C1CCC2CC1C2(C)C
InChI Key
WTARULDDTDQWMU-UHFFFAOYSA-N
InChI
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
Names and Synonyms
- Β-Pinene Synonym
- Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene- Synonym
- 2(10)-Pinene Synonym
- 6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane Synonym
- Nopinene Synonym
- Terebenthene Synonym
- β-Pinene Synonym
- Pseudopinen Synonym
- Pseudopinene Synonym
- Nopinen Synonym
- PC 600 Synonym
- (±)-2(10)-Pinene Synonym
- (±)-β-Pinene Synonym
- (±)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane Synonym
- PC 600 (pesticide) Synonym
- NSC 21447 Synonym
- NSC 406265 Synonym
- NSC 59190 Synonym
- beta-Pinene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.24 g/mol | CAS Common Chemistry |
| 136.23799999999997 g/mol | RDKit | |
| 136.238 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.860 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%92-Pinene | CAS Common Chemistry |
| Boiling Point | 166 °C | CAS Common Chemistry |
| Canonical SMILES | C=C1CCC2CC1C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTARULDDTDQWMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -61.5 °C | CAS Common Chemistry |
| Name | β-Pinene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.9987000000000013 | RDKit |
| 2.9987 | RDKit | |
| Molar Refractivity | 43.75200000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.125200512 g/mol | RDKit |
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 = 136.24 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16.
