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Α-Pinene
CAS: 80-56-8 | C10H16
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
80-56-8
Molecular Formula:
C10H16
Molecular Mass:
136.24 g/mol
Names and Synonyms:
Α-Pinene
Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-
2-Pinene
2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
α-Pinene
PC 500
(±)-2-Pinene
(±)-α-Pinene
PC 500 (terpene)
Acintene A
NSC 7727
Sylvapine A
alpha-Pinene
Leavo 95
Identifiers:
SMILES:
CC1=CCC2CC1C2(C)C
InChI:
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Key Properties
Boiling Point
156 °C @ Press: 2760 Torr
CAS Common Chemistry
Melting Point
-62.5 °C
CAS Common Chemistry
Density
0.86 g/cm³
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 | 136.24 g/mol | CAS Common Chemistry |
| 136.238 g/mol | RDKit | |
| 136.125200512 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8592 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%91-Pinene | CAS Common Chemistry |
| Boiling Point | 156 °C @ Press: 2760 Torr | CAS Common Chemistry |
| Canonical SMILES | C1=C(C)C2CC(C1)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GRWFGVWFFZKLTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -62.5 °C | CAS Common Chemistry |
| Name | (±)-α-Pinene | CAS Common Chemistry |
| α-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 |
| Molar Refractivity | 43.75200000000002 | RDKit |
