Linalool A oxide
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Linalool A oxide |
| IUPAC name: | 2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol |
| SMILES: | CC1(CCC(O1)C(C)(C)O)C=C |
| CAS: | 34995-77-2 |
| Flavor Profile: | floral, flower |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | hydroxy compound, alcohol, tertiary alcohol, ether, dialkyl ether, alkene, heterocyclic compound |
Physicochemical Properties
- Molecular weight: 170.252 g/mol
- HBD count: 1
- HBA count: 2
- Number of rotatable bonds: 2
- Complexity: 186.0
- Topological Polor Surface Area: 29.5 A^2
- Monoisotopic Mass: 170.131 g/mol
- Exact Mass: 170.131 g/mol
- XlogP: 1.4
- Charge: 0 C(coulomb)
- Heavy Atom Count: 12
- 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/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1
- Volume 3D: 142.3
Nomenclature
- Common name: Linalool A oxide
- IUPAC name: 2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
- CAS numbers: 34995-77-2
- SMILES: CC1(CCC(O1)C(C)(C)O)C=C
- InChI: InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1
Description
- Flavor profile: floral, flower
- FooDB flavor profile: floral, flower
- Functional groups: hydroxy compound, alcohol, tertiary alcohol, ether, dialkyl ether, alkene, heterocyclic compound
- Bitter compound: No
Natural Occurence
- Occurrence summary: Naturally occurring; Reported in 9 FlavorDB source entities
- Source entity count: 9
- Representative sources: Elderberry, Papaya, Basil, Tarragon, Tea, Cinnamon, Ginger, Oregano, Ginkgo nuts
Composition
- Molecular formula: C10H18O2
- Molecular composition: C: 0.705, H: 0.107, O: 0.188
- Number of atoms: 12
ADMET Properties
- ADMET Solubility: -1.679
- ADMET Solubility Level: 4.0
- ADMET BBB: -0.182
- ADMET BBB Level: 2.0
- ADMET EXT Hepatotoxic: -6.9506
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 10.1727
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.061069000000000005
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -5.29405
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 10.8834
- ADMET EXT PPB applicability mdpvalue: 0.5476949999999999
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 1.433
- ADMET PSA 2D: 29.745
2D/3D Properties
- Number of atoms: 12
- Molecular formula: C10H18O2
- Molecular composition: C: 0.705, H: 0.107, O: 0.188
- Molecular mass: 170.13099999999997 g/mol
- Energy: 18.06 Kcal/M
- AlogP: 1.433
- LogD: 1.433
- Molecular Solubilty: -2.156
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 2
- Number of H acceptor lipinski: 2
- Number of H donor: 1
- Number of H donor lipinski: 1
- Number of H bonds: 0
- Number of rings: 1
- Surface area(SA): 213.77 A^2
- Molecular SASA(Solvent accessible SA): 343.38300000000004 A^2
- Radius of gyration: 1.7417599999999998 A
- Molecular 3D SASA: 340.466 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.