(S)-(-)-Citronellal
PubChem CID: 443157
Connections displayed (default: 10).
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| Compound Synonyms | (-)-Citronellal, (S)-(-)-Citronellal, 5949-05-3, (3S)-3,7-dimethyloct-6-enal, (S)-3,7-Dimethyloct-6-enal, (S)-citronellal, (3S)-3,7-dimethyl-6-octenal, (S)-3,7-Dimethyl-6-octenal, (3S)-(-)-Citronellal, 6-Octenal, 3,7-dimethyl-, (3S)-, (S)-(-)-3,7-Dimethyl-6-octenal, CHEBI:368, DTXSID2044476, MFCD00075588, DTXCID0024476, (S)?-?(-?)?-?Citronellal, EINECS 227-707-9, 6-Octenal, 3,7-dimethyl-, (S)-, (-)citronellal, (-) citronellal, (-)-itronellal, (S)-(-)-itronellal, (S)-(?)-Citronellal, 3(S)-CITRONELAL, (S)-( ndash )-Citronellal, SCHEMBL726161, CHEMBL2426622, (S)-(-)-Citronellal, 96%, (S)-3,7-dimethyloct-6-en al, Tox21_303980, s6164, AKOS028109019, HY-111664A, LMPR0102010011, NCGC00357204-01, AS-56689, DA-48552, CAS-5949-05-3, CS-0101815, NS00082666, D89409, EN300-175192, Q27105293, (-)-Citronellal, purum, >=98.0% (sum of enantiomers, GC), 227-707-9 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P29514 |
| Iupac Name | (3S)-3,7-dimethyloct-6-enal |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEHNMFOYXAPHSD-JTQLQIEISA-N |
| Fcsp3 | 0.7 |
| Logs | -2.68 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.083 |
| Compound Name | (S)-(-)-Citronellal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8792685999999996 |
| Inchi | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)CC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all