2-(4-Methylphenyl)propan-1-ol
PubChem CID: 95376
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| Compound Synonyms | 2-(4-methylphenyl)propan-1-ol, 4371-50-0, p-Cymen-9-ol, 2-(4-Methylphenyl)-1-propanol, 2-(p-Tolyl)propan-1-ol, beta,4-Dimethyl-Benzeneethanol, NSC5309, para-cymen-9-ol, Cymene-9-ol, cymen-9-ol (para-), starbld0027764, p-Cymen-9-ol, 8CI, Benzeneethanol,4-dimethyl-, 2-(p-Tolyl)-1-propanol, SCHEMBL4492702, b,4-Dimethylbenzeneethanol, 9CI, p,beta-Dimethyl-Phenethyl alcohol, CHEBI:195898, DTXSID801018187, Phenethyl alcohol,.beta.-dimethyl-, NSC-5309, MFCD00036662, AKOS014316181, NS-01156, CS-0281249, EN300-1241084 |
|---|---|
| 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 |
| Np Classifier Class | Bisabolane sesquiterpenoids, Menthane monoterpenoids |
| Deep Smiles | OCCcccccc6))C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Volatile component of apricots. 2-(4-Methylphenyl)-1-propanol is found in fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylphenyl)propan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CLFDIFDNDWRHJF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.032 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.185 |
| Synonyms | 2-(p-Tolyl)-1-propanol, b,4-Dimethylbenzeneethanol, 9CI, Benzeneethanol, &beta, ,4-dimethyl-, beta,4-Dimethyl-benzeneethanol, p-Cymen-9-ol, p-Cymen-9-ol, 8CI, P,beta-Dimethyl-phenethyl alcohol, Phenethyl alcohol, p,&beta, -dimethyl-, 2-(P-Tolyl)-1-propanol, b,4-Dimethylbenzeneethanol, 9ci, P-Cymen-9-ol, P-Cymen-9-ol, 8ci, p-cymen-9-ol, p-cymen-9-ol†, ρ-cymen-9-ol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 2-(4-Methylphenyl)propan-1-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| 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 | -2.8574065636363635 |
| Inchi | InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3 |
| Smiles | CC1=CC=C(C=C1)C(C)CO |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aromatic monoterpenoids |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699056 - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854486 - 4. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712112 - 5. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813275 - 6. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699518 - 7. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643720 - 8. Outgoing r'ship
FOUND_INto/from Styrax Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1731 - 9. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698358