p,alpha-DIMETHYLBENZYL ALCOHOL
PubChem CID: 10817
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| Compound Synonyms | 1-(4-Methylphenyl)ethanol, 536-50-5, 1-(p-Tolyl)ethanol, Bilagen, 1-p-Tolylethanol, Norbilan, Galinex, Tomobil, Methyl-p-tolylcarbinol, p-Tolylmethylcarbinol, 1-(4-Tolyl)ethanol, 1-p-Tolyl-1-ethanol, 1-(P-METHYLPHENYL)ETHANOL, hawthorn carbinol, 1-(4-methylphenyl)ethan-1-ol, 4-Tolylmethylcarbinol, Ethanol, 1-(p-tolyl)-, Benzenemethanol, .alpha.,4-dimethyl-, 4-Methylphenylmethylcarbinol, p,alpha-Dimethylbenzyl alcohol, FEMA No. 3139, MFCD00016860, 4-(alpha-Hydroxyethyl)toluene, NSC 41714, alpha,4-Dimethylbenzenemethanol, p-Tolylmethylcarbinol [German], Methyl p-tolyl carbinol, 4-Methyl-alpha-phenethyl alcohol, p,.alpha.-Dimethylbenzyl alcohol, 4-(.alpha.-Hydroxyethyl)toluene, Benzyl alcohol, p,alpha-dimethyl-, MUV6GV10SL, Benzenemethanol, alpha,4-dimethyl-, EINECS 208-637-8, EINECS 227-320-5, Benzyl alcohol, p,.alpha.-dimethyl-, Methyl p-methylphenyl carbinol, alpha,4-Dimethylbenzyl alcohol, BRN 1857562, Dimethylbenzyl alcohol, Dimethylbenzyl alcohol, p,alpha-, AI3-36459, .alpha.,4-Dimethylbenzyl alcohol, .alpha.,4-Dimethylbenzenemethanol, (1)-p,alpha-Dimethylbenzyl alcohol, (+/-)-1-(4-Methylphenyl)ethanol, NSC-41714, 1-(p-tolyl)ethan-1-ol, JESIHYIJKKUWIS-UHFFFAOYSA-, DTXSID00862145, 4-06-00-03242 (Beilstein Handbook Reference), 4-Methyl-.alpha.-phenethyl alcohol, (4-METHYLPHENYL)METHYLCARBINOL, DIMETHYLBENZYL ALCOHOL [WHO-DD], (+/-)-1-(P-METHYLPHENYL)ETHANOL, DIMETHYLBENZYL ALCOHOL, P,.ALPHA.-, DL-P,.ALPHA.-DIMETHYLBENZYL ALCOHOL, P,.ALPHA.-DIMETHYLBENZYL ALCOHOL [MI], (+/-)-P,.ALPHA.-DIMETHYLBENZYL ALCOHOL, P-.ALPHA.-DIMETHYLBENZYL ALCOHOL [FHFI], (+/-)-.ALPHA.,4-DIMETHYLBENZENEMETHANOL, UNII-MUV6GV10SL, (+/-)-p,alpha-dimethylbenzyl alcohol, 1pTolylethanol, 1pTolyl1ethanol, MFCD11046059, 1(pTolyl)ethanol, Methylptolylcarbinol, pTolylmethylcarbinol, 1(4Tolyl)ethanol, 4Tolylmethylcarbinol, Ethanol, 1(ptolyl), (+/-)-alpha,4-Dimethylbenzenemethanol, 5788-09-0, Methyl ptolyl carbinol, pTolyl methyl carbinol, 1(pMethylphenyl)ethanol, p-Tolyl methyl carbinol, (S)-1-p-Tolylethanol, 1(4Methylphenyl)ethanol, paratolyl methyl carbinol, 4Methylphenylmethylcarbinol, 4,a-Dimethylbenzyl alcohol, 1-PARA-TOLYLETHANOL, 4(alphaHydroxyethyl)toluene, (R)-1-(p-Tolyl)ethanol, 4-(1-Hydroxyethyl)toluene, Benzenemethanol,4-dimethyl-, 4Methylalphaphenethyl alcohol, alpha,4Dimethylbenzenemethanol, SCHEMBL427794, 4,alpha-Dimethylbenzyl alcohol, Ethanol, 1-(4-methylphenyl), Benzyl alcohol, p,alphadimethyl, Dimethylbenzyl alcohol, p,alpha, Benzenemethanol, alpha,4dimethyl, DTXCID50220599, CHEBI:191886, 4-methyl-alpha-methylbenzyl alcohol, BCA15454, NSC41714, 1-(1-hydroxyethyl)-4-methylbenzene, AC1243, STL356364, P-ALPHA-DIMETHYLBENZYL ALCOHOL, AKOS000120846, AKOS016365958, alpha,4-Dimethylbenzenemethanol (9CI), FM31609, DL-P,ALPHA-DIMETHYLBENZYL ALCOHOL, BP-21186, CS-11084, SY005050, SY142303, 1-(p-Tolyl)ethanol, >=97.0% (GC), (.+/-.)-p,.alpha.-Dimethylbenzyl alcohol, DB-071727, CS-0153076, M0448, NS00003616, Benzenemethanol, .alpha.,4-dimethyl-, ( )-, EN300-20831, Benzenemethanol, alpha,4-dimethyl-, (plusmn)-, Benzenemethanol, .alpha.,4-dimethyl-, (.+/-.)-, Q27284239, (4-Methylphenyl)methylcarbinol, p-Tolylmethylcarbinol, 4-(?-Hydroxyethyl)toluene, 208-637-8 |
|---|---|
| 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 | Ccccccc6))CO)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | (±)-1-(4-methylphenyl)ethanol is a member of the class of compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group (±)-1-(4-methylphenyl)ethanol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (±)-1-(4-methylphenyl)ethanol can be found in green vegetables, which makes (±)-1-(4-methylphenyl)ethanol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Toluenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-methylphenyl)ethanol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Subclass | Toluenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JESIHYIJKKUWIS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-p-Tolylethanol, 4-(1-Hydroxyethyl)toluene, a,4-Dimethylbenzenemethanol, 9CI, a,4-Dimethylbenzyl alcohol, 8CI, FEMA 3139, Methyl-p-tolylcarbinol, α,4-dimethylbenzyl alcohol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | p,alpha-DIMETHYLBENZYL ALCOHOL |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1964028 |
| Inchi | InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3 |
| Smiles | CC1=CC=C(C=C1)C(C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Toluenes |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ixora Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596