Octyl phenol
PubChem CID: 13700
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| Compound Synonyms | o-Octylphenol, Phenol, 2-octyl-, 2-OCTYLPHENOL, 949-13-3, Phenol, o-octyl-, 2-n-Octylphenol, 67554-50-1, EINECS 266-717-8, o-octyl-Phenol, Phenol, octyl, EINECS 213-437-9, BRN 1951485, tertoctylphenol, SCHEMBL18808, 4-06-00-03472 (Beilstein Handbook Reference), DTXSID3061344, (1,1,3,3Tetramethylbutyl)phenol, STL453721, Phenol, (1,1,3,3tetramethylbutyl), NS00006912, 266-717-8, Phenol, 2-octyl-, Phenol, o-octyl- (6CI,7CI,8CI), 2-Octylphenol, o-Octylphenol, 2-n-Octylphenol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-octylphenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C14H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUIOKRXOKLLURE-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.418 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.248 |
| Compound Name | Octyl phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.241839799999999 |
| Inchi | InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3 |
| Smiles | CCCCCCCCC1=CC=CC=C1O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients