Dihydro-beta-ionol
PubChem CID: 579336
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| Compound Synonyms | Dihydro-beta-ionol, 3293-47-8, alpha,2,6,6-Tetramethylcyclohexene-1-propan-1-ol, FEMA No. 3627, 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol, 4-(2,6,6-Trimethyl-1-cyclohexenyl)butan-2-ol, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanol, S3T0WG30TW, EINECS 221-957-2, Dihydro-b-ionol, alpha,2,6,6-Tetramethyl-1-cyclohexene-1-propanol, UNII-S3T0WG30TW, 1-Cyclohexene-1-propanol, alpha,2,6,6-tetramethyl-, 4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butan-2-ol, DIHYDRO-BETA-IONOL-, DIHYDRO-.BETA.-IONOL, 1-Cyclohexene-1-propanol, .alpha.,2,6,6-tetramethyl-, DTXSID90863146, 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol, DIHYDRO-.BETA.-IONOL [FHFI], .ALPHA.,2,6,6-TETRAMETHYLCYCLOHEXENE-1-PROPAN-1-OL, dihydro-I+/--ionol, Dihydro- beta -ionol, 7,8-Dihydro-b-ionol, 7,8-Dihydro-beta -ionol, SCHEMBL891527, FEMA 3627, DTXCID60811811, CHEBI:183545, NS00013229, 4-(2,6,6-trimethylcyclohex-1-enyl)butan-2-ol, a,2,6,6-Tetramethyl-1-cyclohexene-1-propanol, 9CI, Q27288545, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanol #, 4-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUTAN-2-OL, 221-957-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | CCCCC=CC)CCCC6C)C)))))))))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Present in loganberry, Chinese quince oil, yellow passion fruit, Chinese scented green tea. Flavouring ingredient. 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol is found in tea and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | VSYLEWGIVLSDIY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-Cyclohexene-1-propanol, alpha,2,6,6-tetramethyl-, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanol, 4-(2,6,6-Trimethyl-1-cyclohexenyl)butan-2-ol, 4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butan-2-ol, 7,8-dihydro-&beta, -ionol, 7,8-Dihydro-b-ionol, 7,8-dihydro-beta -Ionol, a,2,6,6-Tetramethyl-1-cyclohexene-1-propanol, 9CI, alpha,2,6,6-Tetramethyl-1-cyclohexene-1-propanol, alpha,2,6,6-Tetramethylcyclohexene-1-propan-1-ol, Dihydro- &beta, -ionol, dihydro- beta -Ionol, Dihydro-beta-ionol, FEMA 3627, 7,8-dihydro-b-Ionol, a,2,6,6-Tetramethyl-1-cyclohexene-1-propanol, 9ci, dihydro-beta-Ionol, dihydro-beta-ionol, dihydro-β-ionol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Dihydro-beta-ionol |
| Kingdom | Organic compounds |
| Exact Mass | 196.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 196.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3 |
| Smiles | CC1=C(C(CCC1)(C)C)CCC(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385 - 2. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554 - 3. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1742 - 4. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697755 - 5. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697755 - 6. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 7. Outgoing r'ship
FOUND_INto/from Telosma Cordata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080410