(-)-alpha-Pinene
| Molecular & Flavor Profile | |
|---|---|
| Common name: | (-)-alpha-Pinene |
| IUPAC name: | (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene |
| SMILES: | CC1=CCC2CC1C2(C)C |
| CAS: | 2437-95-8, 7785-26-4 |
| Flavor Profile: | resinous, warm, sharp, fresh, pine |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: |
characteristic odor of pine odor of turpentine |
| Functional Groups: | alkene |
Physicochemical Properties
- Molecular weight: 136.238 g/mol
- HBD count: 0
- HBA count: 0
- Number of rotatable bonds: 0
- Complexity: 186.0
- Topological Polor Surface Area: 0.0 A^2
- Monoisotopic Mass: 136.125 g/mol
- Exact Mass: 136.125 g/mol
- XlogP: 2.8
- Charge: 0 C(coulomb)
- Heavy Atom Count: 10
- Atom Stereocenter Count: 2
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Bond Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
- Volume 3D: 119.2
Nomenclature
- Common name: (-)-alpha-Pinene
- IUPAC name: (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene
- CAS numbers: 2437-95-8, 7785-26-4
- 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/t8-,9-/m0/s1
Composition
- Molecular formula: C10H16
- Molecular composition: C: 0.882, H: 0.118
- Number of atoms: 10
ADMET Properties
- ADMET Solubility: -3.668
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.7340000000000001
- ADMET BBB Level: 0.0
- ADMET EXT Hepatotoxic: -5.83237
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 7.814589999999999
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.927911
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -0.69298
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 8.74558
- ADMET EXT PPB applicability mdpvalue: 0.999008
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.872
- ADMET PSA 2D: 0.0
2D/3D Properties
- Number of atoms: 10
- Molecular formula: C10H16
- Molecular composition: C: 0.882, H: 0.118
- Molecular mass: 136.125 g/mol
- Energy: 38.28 Kcal/M
- AlogP: 2.872
- LogD: 2.872
- Molecular Solubilty: -2.432
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 0
- Number of H acceptor lipinski: 0
- Number of H donor: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 3
- Surface area(SA): 165.62 A^2
- Molecular SASA(Solvent accessible SA): 303.036 A^2
- Radius of gyration: 1.29504 A
- Molecular 3D SASA: 289.348 A^2
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.