3,4-Dimethylbenzyl alcohol
PubChem CID: 23407
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| Compound Synonyms | 3,4-DIMETHYLBENZYL ALCOHOL, (3,4-Dimethylphenyl)methanol, 6966-10-5, Benzenemethanol, 3,4-dimethyl-, MFCD00004647, W26FBZ2PXH, 3,4-Dimethylbenzenemethanol, AI3-21300, DTXSID60219954, EINECS 230-175-0, NSC 18728, NSC-18728, 3,4-Dimethylbenzyl alcoho, NSC18728, UNII-W26FBZ2PXH, 3,4 dimethylbenzyl alcohol, SCHEMBL93048, (3,4-Dimethylphenyl), methanol, (3,4-Dimethylphenyl)methanol #, DTXCID10142445, CHEBI:231517, 3,4-Dimethylbenzyl alcohol, 99%, AKOS009156942, 1-(hydroxymethyl)-3,4-dimethylbenzene, AC-7308, FD64461, BP-11487, SY005661, DB-021939, CS-0044039, NS00043738, EN300-49126, 230-175-0 |
|---|---|
| Ghose Rule | False |
| 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 |
| Deep Smiles | OCcccccc6)C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyl alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4-dimethylphenyl)methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKGZCXPDJKKZAP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.87 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.174 |
| Synonyms | 3,4-dimethylbenzyl alcohol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 3,4-Dimethylbenzyl alcohol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5618028 |
| Inchi | InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3 |
| Smiles | CC1=C(C=C(C=C1)CO)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1720