1-Nonen-3-ol, 3-acetate
PubChem CID: 169364
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| Compound Synonyms | 1-Hexylallyl acetate, non-1-en-3-yl acetate, 1-Nonen-3-ol, acetate, 3-Acetoxy-1-nonene, 31795-37-6, 1-Nonen-3-ol, 3-acetate, Hexyl vinyl carbinyl acetate, (x)-1-Nonen-3-yl acetate, EINECS 250-808-4, AI3-36553, DTXSID60885517, 1-Nonen-3-yl acetate, SCHEMBL8152281, DTXCID30876614, DTXSID10276592, CHEBI:172068, AKOS006280937, NS00050797, 129742-92-3 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Constituent of Petasites japonicus (sweet coltsfoot). (x)-1-Nonen-3-yl acetate is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | non-1-en-3-yl acetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 3.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PUWRLDPHAKKTKR-UHFFFAOYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.776 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.926 |
| Synonyms | 1-Hexylallyl acetate, 1-Nonen-3-ol, 3-acetate, 1-Nonen-3-ol, acetate, 1-Nonen-3-yl acetate, 3-Acetoxy-1-nonene, Hexyl vinyl carbinyl acetate |
| Substituent Name | Acetate salt, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | 1-Nonen-3-ol, 3-acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7666297999999996 |
| Inchi | InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3 |
| Smiles | CCCCCCC(C=C)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients