(R)-(+)-Citronellal
| Molecular & Flavor Profile | |
|---|---|
| Common name: | (R)-(+)-Citronellal |
| IUPAC name: | (3R)-3,7-dimethyloct-6-enal |
| SMILES: | CC(CCC=C(C)C)CC=O |
| CAS: | 2385-77-5 |
| Flavor Profile: | citrus, herbal, fresh |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carbonyl compound, aldehyde, alkene |
Physicochemical Properties
- Molecular weight: 154.253 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 5
- Complexity: 132.0
- Topological Polor Surface Area: 17.1 A^2
- Monoisotopic Mass: 154.136 g/mol
- Exact Mass: 154.136 g/mol
- XlogP: 3.0
- 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/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
- Volume 3D: 140.5
Nomenclature
- Common name: (R)-(+)-Citronellal
- IUPAC name: (3R)-3,7-dimethyloct-6-enal
- CAS numbers: 2385-77-5
- SMILES: CC(CCC=C(C)C)CC=O
- InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
Natural Occurence
- Occurrence summary: Naturally occurring; Reported in 1 FlavorDB source entity
- Source entity count: 1
- Representative sources: Lemon Balm
Composition
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -2.9160000000000004
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.505
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -8.61805
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 8.02867
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.8785379999999999
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -2.21116
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 8.61456
- ADMET EXT PPB applicability mdpvalue: 0.999492
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 3.0180000000000002
- ADMET PSA 2D: 17.3
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: 2.71 Kcal/M
- AlogP: 3.0180000000000002
- LogD: 3.0180000000000002
- Molecular Solubilty: -2.875
- 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: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 0
- Surface area(SA): 206.75 A^2
- Molecular SASA(Solvent accessible SA): 370.704 A^2
- Radius of gyration: 1.63648 A
- Molecular 3D SASA: 346.97 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.