Hydroxycitronellal
PubChem CID: 7888
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| Compound Synonyms | Hydroxycitronellal, 107-75-5, 7-Hydroxy-3,7-dimethyloctanal, 7-Hydroxycitronellal, Citronellal hydrate, 3,7-Dimethyl-7-hydroxyoctanal, Phixia, Cyclalia, Cyclosia, Laurine, Fixol, Lilyl aldehyde, Muguet synthetic, Muguettine principle, Musuet synthetic, Octanal, 7-hydroxy-3,7-dimethyl-, hydroxy citronellal, Musuettine principle, Citronellal, hydroxy-, Oxydihydrocitronellal, 7-Hydroxy-3,7-dimethyloctan-1-al, FEMA No. 2583, 1-OCTANAL, 3,7-DIMETHYL-7-HYDROXY-, NSC 406740, CHEBI:53459, UNII-8SQ0VA4YUR, 8SQ0VA4YUR, 3,7-dimethyl-7-hydroxyoctan-1-al, EINECS 203-518-7, BRN 1721290, 7-Hydroxy-3,7-dimethyloctanol, DTXSID6042232, AI3-05823, Octanol, 7-hydroxy-3,7-dimethyl-, MFCD00014681, NSC-406740, HYDROXYCITRONELLAL [FCC], DTXCID4022232, FEMA 2583, HYDROXYCITRONELLAL [FHFI], EC 203-518-7, 4-01-00-04058 (Beilstein Handbook Reference), 3,7-DIMETHYL-7-HYDROXY-OCTANAL, NCGC00181031-01, CAS-107-75-5, Citronellaldehyde, 7Hydroxycitronellal, Oxdihydrocitronellal, Citronellal, hydroxy, Octanal,7-dimethyl-, Citronellal hydric acid, 3,7Dimethyl7hydroxyoctanal, 7Hydroxy3,7dimethyloctanal, Epitope ID:114090, 7Hydroxy3,7dimethyloctan1al, SCHEMBL94185, Octanal, 7hydroxy3,7dimethyl, 1Octanal, 3,7dimethyl7hydroxy, GTPL2468, CHEMBL3186027, HYDROXYCITRONELLAL [INCI], WLN: VH1Y1&3XQ1&1, 1-Octanal,7-dimethyl-7-hydroxy-, Tox21_112681, Tox21_301174, NSC163509, NSC406740, 7-hydroxy-3,7-dimethyl-caprylaldehyde, AKOS015901699, Hydroxycitronellal, analytical standard, DB14187, FC29224, NSC-163509, Hydroxycitronellal, >=95%, FCC, FG, NCGC00181031-02, NCGC00181031-03, NCGC00255072-01, AS-59723, SY011300, NS00005856, D70299, SBI-0654026.0001, EN300-24500676, SR-01000944842, 7-Hydroxy-3,7-dimethyloctanal,, 7-Hydroxycitronellal, SR-01000944842-1, 7-Hydroxycitronellal, Odorant used in allergy studies, Q25100775 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | O=CCCCCCCO)C)C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Occurs in essential oils |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-3,7-dimethyloctanal |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Inchi Key | WPFVBOQKRVRMJB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Citronellal hydrate, FEMA 2583, Hydroxycitronellal, Phixia, 3,7-Dimethyl-7-hydroxyoctan-1-al, 3,7-Dimethyl-7-hydroxyoctanal, 7-Hydroxycitronellal, Hydroxy citronellal, Citronellal hydric acid, 7-hydroxy-3,7-dimethyloctanal |
| Esol Class | Very soluble |
| Functional Groups | CC=O, CO |
| Compound Name | Hydroxycitronellal |
| Kingdom | Organic compounds |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3 |
| Smiles | CC(CCCC(C)(C)O)CC=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain aldehydes |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9770972795006