Citronellol acetate, (S)-
PubChem CID: 6999975
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| Compound Synonyms | 6-Octen-1-ol, 3,7-dimethyl-, acetate, (3S)-, Citronellol acetate, (S)-, 67601-05-2, (S)-citronellol acetate, (-)-3,7-Dimethyloct-6-enyl acetate, 78RZL4H51H, [(3S)-3,7-dimethyloct-6-enyl] acetate, EINECS 266-767-0, 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3S)-, (3S)-CITRONELLYL ACETATE, 6-Octen-1-ol, 3,7-dimethyl-, acetate, (S)-, DTXSID101015025, (-)-(S)-CITRONELLOL ACETATE, (S)-(-)-CITRONELLYL ACETATE, FEMA NO. 2311, (-)-, UNII-78RZL4H51H, (s)-citronellyl acetate, SCHEMBL20912959, JOZKFWLRHCDGJA-NSHDSACASA-N, DTXCID801473353, acetic acid 3,7-dimethyl-oct-6-en-1-yl ester, Q27266694, 266-767-0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3S)-3,7-dimethyloct-6-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOZKFWLRHCDGJA-NSHDSACASA-N |
| Fcsp3 | 0.75 |
| Logs | -3.591 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.626 |
| Compound Name | Citronellol acetate, (S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4298972 |
| Inchi | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)CCOC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Magnolia Liliiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients