(+)-Terpinen-4-ol
| Molecular & Flavor Profile | |
|---|---|
| Common name: | (+)-Terpinen-4-ol |
| IUPAC name: | (1S)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol |
| SMILES: | CC1=CCC(CC1)(C(C)C)O |
| CAS: | 2438-10-0 |
| Flavor Profile: | lemon, chocolate, lime, pepper, minty, grapefruit |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | hydroxy compound, alcohol, tertiary alcohol, alkene |
Entities that contain (+)-Terpinen-4-ol
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 154.253 g/mol
- HBD count: 1
- HBA count: 1
- Number of rotatable bonds: 1
- Complexity: 170.0
- Topological Polor Surface Area: 20.2 A^2
- Monoisotopic Mass: 154.136 g/mol
- Exact Mass: 154.136 g/mol
- XlogP: 2.2
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 1
- Defined Atom Stereocenter Count: 1
- 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/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1
- Volume 3D: 131.4
Nomenclature
- Common name: (+)-Terpinen-4-ol
- IUPAC name: (1S)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol
- CAS numbers: 2438-10-0
- SMILES: CC1=CCC(CC1)(C(C)C)O
- InChI: InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1
Description
- Flavor profile: lemon, chocolate, lime, pepper, minty, grapefruit
- FooDB flavor profile: lemon, chocolate, lime, pepper, minty, grapefruit
- Functional groups: hydroxy compound, alcohol, tertiary alcohol, alkene
- Bitter compound: No
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
Composition
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -2.489
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.305
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -6.704739999999999
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 9.9752
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.094945
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -1.63815
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 8.66419
- ADMET EXT PPB applicability mdpvalue: 0.999342
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.55
- ADMET PSA 2D: 20.815
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Molecular mass: 154.136 g/mol
- Energy: 0.8 Kcal/M
- AlogP: 2.55
- LogD: 2.55
- Molecular Solubilty: -2.19
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 1
- Number of H acceptor lipinski: 1
- Number of H donor: 1
- Number of H donor lipinski: 1
- Number of H bonds: 0
- Number of rings: 1
- Surface area(SA): 195.24 A^2
- Molecular SASA(Solvent accessible SA): 341.755 A^2
- Radius of gyration: 1.5981299999999998 A
- Molecular 3D SASA: 310.756 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.