3-Phenylpropyl formate
PubChem CID: 61010
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| Compound Synonyms | 3-Phenylpropyl formate, 104-64-3, Hydrocinnamyl formate, Hydrocinnamyl methanoate, BENZENEPROPANOL, FORMATE, 3-Phenyl-1-propyl formate, 3-Phenylpropyl methanoate, Benzenepropanol, 1-formate, 1-Phenyl-3-formyloxypropane, gamma-Phenylpropylformate, gamma-Phenylpropyl formate, 1-Propanol, 3-phenyl-, formate, FEMA No. 2895, Phenylpropyl formate, .gamma.-Phenylpropylformate, NSC 6010, EINECS 203-222-8, BRN 2501915, UNII-6R8500G08Y, AI3-18532, NSC-6010, 6R8500G08Y, DTXSID40861713, 3-PHENYLPROPYL FORMATE [FHFI], 3-phenyl propyl formate, 3-phenylpropyl ormate, WLN: VHO3R, SCHEMBL27373, FEMA 2895, DTXCID90810599, NSC6010, CHEBI:180396, Formic acid, 3-phenylpropyl ester, AKOS006271897, NS00012629, Q27265374, 203-222-8 |
|---|---|
| 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 | O=COCCCcccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | It is used in food flavouring. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylpropyl formate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | AMHRXSOVSAQOKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-Phenyl-3-formyloxypropane, 1-Propanol, 3-phenyl-, formate, 3-Phenyl-1-propyl formate, 3-Phenylpropyl formate, 3-Phenylpropyl methanoate, Benzenepropanol, 1-formate, Benzenepropanol, formate, FEMA 2895, Gamma-phenylpropyl formate, Gamma-phenylpropylformate, Hydrocinnamyl formate, Hydrocinnamyl methanoate, Phenylpropyl formate, 3-Phenylpropyl formic acid, gamma-Phenylpropyl formate, gamma-Phenylpropylformate, phenylpropyl formate |
| Substituent Name | Monocyclic benzene moiety, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC=O |
| Compound Name | 3-Phenylpropyl formate |
| Kingdom | Organic compounds |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2 |
| Smiles | C1=CC=C(C=C1)CCCOC=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 Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493