1-Phenyl-3-acetoxybutane
PubChem CID: 61517
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| Compound Synonyms | 4-Phenyl-2-butyl acetate, 4-phenylbutan-2-yl acetate, 10415-88-0, 1-Phenyl-3-acetoxybutane, 2-Butanol, 4-phenyl-, acetate, 4-Phenyl-2-butanol acetate, alpha-Methylbenzenepropanol acetate, Benzenepropanol, .alpha.-methyl-, acetate, FEMA No. 2882, 1-Methyl-3-phenylpropyl acetate, Phenylethyl methyl carbinyl acetate, 4-Phenylbut-2-yl acetate, Benzenepropanol, alpha-methyl-, acetate, 7BV1134YBV, Benzenepropanol, alpha-methyl-, 1-acetate, EINECS 233-890-6, Benzenepropanol, .alpha.-methyl-, 1-acetate, DTXSID20864267, Phenylpropanol, .alpha.-methyl, acetate, 4-PHENYL-2-BUTYL ACETATE [FHFI], (+/-)-4-PHENYL-2-BUTYL ACETATE, UNII-7BV1134YBV, 2-acetoxy-4-phenylbutane, 4-phenylbutan-2-ylacetate, SCHEMBL1532473, FEMA 2882, DTXCID90215080, CHEBI:179908, (+/-)-4-phenylbut-2-yl acetate, 1-Methyl-3-phenylpropyl acetate #, AKOS024318876, CH3C(O)OCH(CH3)CH2CH2C6H5, NS00052170, Q27268027 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCOC=O)C)))CCcccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-phenylbutan-2-yl acetate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IVEWTAOGAGBQGG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-Methyl-3-phenylpropyl acetate, CH3C(O)OCH(CH3)CH2CH2C6H5, Phenylpropanol, &alpha, -methyl, acetate, 4-Phenyl-2-butyl acetic acid, 1-Phenyl-3-acetoxybutane, 4-Phenyl-2-butanol acetate, 4-Phenylbut-2-yl acetate, alpha-Methylbenzenepropanol acetate, Benzenepropanol, alpha-methyl-, 1-acetate, Benzenepropanol, alpha-methyl-, acetate, FEMA 2882, 4-Phenylbutan-2-yl acetic acid, 1-methyl-3-phenylpropyl acetate, phenylpropanol,α-methylacetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1-Phenyl-3-acetoxybutane |
| Kingdom | Organic compounds |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| 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/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3 |
| Smiles | CC(CCC1=CC=CC=C1)OC(=O)C |
| 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 Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199911/12)14:6<411::aid-ffj854>3.0.co;2-u