beta-Ionol, (E)-
PubChem CID: 5373729
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| Compound Synonyms | beta-Ionol, 22029-76-1, Ionol, beta-, beta-lonol, Ionol,beta, 2-Hydroxy-beta-ionone, Trans-beta-ionol, FEMA No. 3625, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ol, 472-80-0, 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, beta-Ionol, (E)-, (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol, HTL4B7G3HH, 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-ol, 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-ol, (+/-)-Trans-beta-I(Eonol, .BETA.-IONOL, EINECS 244-735-7, TRANS-.BETA.-IONOL, .BETA.-IONOL [FHFI], AI3-25084, (E)-4-(2,6,6-trimethylcyclohex-1-enyl)-3-buten-2-ol, (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ol, .BETA.-IONOL, (E)-, 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-, 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-, EINECS 277-648-8, UNII-HTL4B7G3HH, DTXSID30865028, b-Ionol, .beta. Ionol, (E)-beta-ionol, SCHEMBL891562, beta-Ionol, analytical standard, DTXCID30813483, CHEBI:191586, STL560972, (+/-)-TRANS-.BETA.-IONOL, AKOS027320412, beta-Ionol, technical, >=90% (GC), FI177964, CS-0336379, 4-(2,6,6-Trimethyl-1-cyclohexenyl)-But-3-en-2-ol, Q27280092, 4-(2,6,6-trimethyl-cyclohex-1-enyl)-but-3-en-2-ol, But-3-en-2-ol, 4-(2,6,6-trimethyl-1-cyclohexenyl)-, (E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-ol, 3-Buten-2-ol,4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ol #, 244-735-7 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Description | Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNOPDZWOYFOHGN-BQYQJAHWSA-N |
| Fcsp3 | 0.6923076923076923 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Hydroxy-beta-ionone, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ol, 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-ol, 4-(2,6,6-Trimethyl-1-cyclohexenyl)-but-3-en-2-ol, b-Ionol, beta-Ionol |
| Compound Name | beta-Ionol, (E)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7397715999999996 |
| Inchi | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients