2-Phenylisopropanol
PubChem CID: 12053
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| Compound Synonyms | 2-Phenyl-2-propanol, 2-Phenylpropan-2-ol, 617-94-7, Dimethylphenylcarbinol, 1-Hydroxycumene, Dimethylphenylmethanol, 2-PHENYLISOPROPANOL, alpha-Cumyl alcohol, Phenyldimethylcarbinol, alpha,alpha-Dimethylbenzyl alcohol, 2-Propanol, 2-phenyl-, 2-phenyl-propan-2-ol, 2-phenylpropanol-2, alpha,alpha-Dimethylbenzenemethanol, NSC 1261, Benzyl alcohol, alpha,alpha-dimethyl-, Benzenemethanol, alpha,alpha-dimethyl-, Dimethyl phenyl carbinol, NSC 212537, HSDB 5718, a,a-dimethylbenzyl alcohol, Benzenemethanol, .alpha.,.alpha.-dimethyl-, EINECS 210-539-5, MFCD00004456, .alpha.,.alpha.-Dimethylbenzyl alcohol, BRN 1905012, JE030BGE05, DTXSID3027247, .alpha.-Cumyl alcohol, AI3-05532, NSC-1261, 2-Phenylisopropyl alcohol, NSC-212537, Benzyl alcohol, .alpha.,.alpha.-dimethyl-, DTXCID107247, alpha,alpha-dimethylbenzyl aldohol, CHEBI:131607, EC 210-539-5, 2-PHENYLISOPROPANOL [HSDB], 4-06-00-03219 (Beilstein Handbook Reference), Benzyl alcohol,.alpha.-dimethyl-, Benzenemethanol,.alpha.-dimethyl-, UNII-JE030BGE05, 1Hydroxycumene, 2Phenyl2propanol, alphaCumyl alcohol, 2Propanol, 2phenyl, dimethylphenyl carbinol, 1-Methyl-1-phenylethanol, 2-Hydroxy-2-phenylpropane, SCHEMBL164244, 2-Phenyl-2-propanol, 97%, alpha,alphaDimethylbenzyl alcohol, CHEMBL3185495, alpha,alphaDimethylbenzenemethanol, MSK1699, NSC1261, (1-hydroxy-1-methylethyl)benzene, Benzyl alcohol, alpha,alphadimethyl, Benzenemethanol, alpha,alphadimethyl, STR08958, Tox21_200449, NSC212537, AKOS009158102, 1ST1699, CS-W016526, HY-W015810, PB47644, PS-4036, .alpha.,.alpha.-Dimethylbenzenemethanol, NCGC00248623-01, NCGC00258003-01, CAS-617-94-7, MSK1699-1000, SY021550, NS00010783, P0213, 1ST1699-1000, BENZENEMETHANOL, ALPHA, ALPHA, DIMETHYL, EN300-120905, P15346, Q15726116, 2-Phenyl-2-propanol Solution in Methanol, 1000?g/mL, 2-Phenyl-2-propanol Solution in Methanol, 1000mug/mL, 210-539-5 |
|---|---|
| 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 | CCcccccc6))))))O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Alpha,alpha-dimethylbenzyl alcohol, also known as 2-phenyl-2-propanol or alpha-cumyl alcohol, is a member of the class of compounds known as phenylpropanes. Phenylpropanes are organic compounds containing a phenylpropane moiety. Alpha,alpha-dimethylbenzyl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Alpha,alpha-dimethylbenzyl alcohol can be found in pot marjoram, which makes alpha,alpha-dimethylbenzyl alcohol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylpropan-2-ol |
| 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 | BDCFWIDZNLCTMF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.21 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.632 |
| Synonyms | α,α-dimethylbenzyl alcohol, α-cumyl alcohol (syn. 2-phenyl-2-propanol) |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 2-Phenylisopropanol |
| 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 | -2.2153028 |
| Inchi | InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 |
| Smiles | CC(C)(C1=CC=CC=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:npass_chem_all