alpha-IONOL
PubChem CID: 5363817
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| Compound Synonyms | alpha-Ionol, 25312-34-9, alpha-lonol, (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol, 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-, latilure, FEMA No. 3624, .alpha.-Ionol, Ionol, alpha-, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol, 472-78-6, BRN 2327829, 4,7-Megastigmadien-9-ol, 4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol, EINECS 246-815-7, 4QI2W5Y52K, AI3-36071, EINECS 207-455-6, IONOL, .ALPHA.-, .ALPHA.-IONOL [FHFI], (+/-)-.ALPHA.-IONOL, 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, a-Ionol (Technical Grade), Alpha-Ionol (Technical Grade), (E)-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-ol, (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol, (3E)-4-(2,6,6-TRIMETHYL-2-CYCLOHEXENYL)-3-BUTEN-2-OL, DTXSID50865202, UNII-4QI2W5Y52K, alpha -Ionol, (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol, (3E)-4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol, 4-(2,6,6-Trimethyl-2-cyclohexenyl)but-3-en-2-ol, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol, (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol, (+/-)-ALPHA-IONOL, SCHEMBL1245068, CHEMBL4445039, DTXCID60813638, DTXSID60885294, CHEBI:191484, MFCD00036594, .ALPHA.-IONOL, (+/-)-, alpha-Ionol, technical, >=90% (GC), NS00012647, G63671, Q27260370, (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol, 9CI, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-trans-3-buten-2-ol, 4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol, (3E)-, (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol #, 207-455-6 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Description | It is used as a food additive |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWDOJWCZWKWKSE-BQYQJAHWSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.569 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.133 |
| Synonyms | 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol, 9CI |
| Compound Name | alpha-IONOL |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3697715999999995 |
| Inchi | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+ |
| Smiles | CC1=CCCC(C1/C=C/C(C)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients