4-Phenyl-2-butanol
PubChem CID: 61302
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| Compound Synonyms | 4-Phenyl-2-butanol, 4-Phenylbutan-2-ol, 2344-70-9, BENZENEPROPANOL, ALPHA-METHYL-, 1-Phenyl-3-butanol, Methylphenethylcarbinol, Methyl phenethyl carbinol, 2-Butanol, 4-phenyl-, 2-Hydroxy-4-phenylbutane, FEMA No. 2879, SZ2IE5UDQR, UNII-SZ2IE5UDQR, Benzenepropanol, .alpha.-methyl-, alpha-Methylbenzenepropanol, Methyl-2-phenylethylcarbinol, .alpha.-Methylbenzenepropanol, EINECS 219-055-9, MFCD00044349, NSC-69076, a-Methylbenzenepropanol, 9CI, AI3-05781, FEMA 2879, DTXSID60862904, 4-PHENYL-2-BUTANOL [FHFI], NSC 69076, 1-METHYL-3-PHENYL-1-PROPANOL, (+/-)-4-PHENYLBUTAN-2-OL, (+/-)-3-PHENYL-1-METHYLPROPANOL, 4-Phenyl-2-butanol, 97%, Phenylethyl methyl carbinol, Methyl 2-phenylethyl carbinol, 4-phenyl-butan-2-ol, a-Methyl-benzenepropanol, alpha-Methyl-benzenepropanol, racemic 4-phenyl-2-butanol, NCIOpen2_000529, SCHEMBL109557, DTXCID70218478, CHEBI:195902, NSC69076, AKOS000249691, AKOS016845668, FP45818, AS-31091, SY052218, DB-046150, DB-069828, CS-0154052, NS00049424, P0876, EN300-1263451, Q27289473, Phenylethyl methyl carbinol, (+/-)-4-Phenyl-2-butanol, 4-Phenylbutan-2-ol |
|---|---|
| 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 | CCCCcccccc6))))))))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-phenylbutan-2-ol |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | GDWRKZLROIFUML-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | a-Methylbenzenepropanol, 9ci, FEMA 2879, 4-Phenylbutanol, 4-Phenyl-2-butanol, 4-phenyl-2-butanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 4-Phenyl-2-butanol |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3 |
| Smiles | CC(CCC1=CC=CC=C1)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025