3-Phenylpropyl acetate
PubChem CID: 31226
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| Compound Synonyms | 3-Phenylpropyl acetate, 122-72-5, Hydrocinnamyl acetate, Benzenepropanol, 1-acetate, Benzenepropanol, acetate, Phenylpropyl acetate, 3-Phenyl-1-propyl acetate, (3-Acetoxypropyl)benzene, 3-Acetoxy-1-phenylpropane, 3-Phenyl-1-propanol, acetate, 1-Acetoxy-3-phenylpropane, Benzenepropyl acetate, 1-PROPANOL, 3-PHENYL-, ACETATE, FEMA No. 2890, NSC 404453, 3-Phenylpropyl acetate (natural), EINECS 204-569-8, .gamma.-Phenylpropyl acetate, UNII-AKW166708I, BRN 0744307, DTXSID2047648, AI3-18533, AKW166708I, NSC-404453, DTXCID0027648, CHEBI:81257, FEMA 2890, Acetic Acid 3-Phenylpropyl Ester, 3-PHENYLPROPYL ACETATE [FCC], 3-PHENYLPROPYL ACETATE [FHFI], 3-phenylpropylacetate, MFCD00026216, 1-Propanol, acetate, Hydrocinnamyl acetic acid, gamma-Phenylpropyl acetate, 3-Phenylpropyl acetic acid, SCHEMBL1051, WLN: 1VO3R, (3-Phenyl-1-propyl) acetate, acetic acid 3-phenyl-propyl ester, AAA12272, Laquo gammaraquo-phenylpropyl acetate, Tox21_302587, NSC404453, laquo gammaRaquo -phenylpropyl acetate, AKOS015888394, NCGC00256801-01, CAS-122-72-5, 3-Phenylpropyl acetate, >=98%, FCC, FG, A1225, CS-0196601, NS00012627, C17663, D78382, Q27155198, 204-569-8 |
|---|---|
| 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 | CC=O)OCCCcccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 3-Phenylpropyl acetate is a flavouring ingredient. It is found in many foods, some of which are chinese cinnamon, fruits, ceylon cinnamon, and alcoholic beverages. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylpropyl acetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRJGKUTZNBZHNK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (3-Acetoxypropyl)benzene, «, gamma», -phenylpropyl acetate, 1-Acetoxy-3-phenylpropane, 1-Propanol, 3-phenyl-, acetate, 3-Acetoxy-1-phenylpropane, 3-Phenyl-1-propanol, acetate, 3-Phenyl-1-propyl acetate, 3-Phenylpropyl acetate, Benzenepropanol, 1-acetate, Benzenepropanol, acetate, Benzenepropyl acetate, FEMA 2890, Hydrocinnamyl acetate, Hydrocinnamyl acetic acid, Laquo gammaraquo -phenylpropyl acetate, Phenylpropyl acetate, 3-Phenylpropyl acetic acid, laquo gammaraquo -Phenylpropyl acetate, 3-phenyipropyi acetate, 3-phenyl-propyl-acetate, 3-phenylpropylacetate, hydrocinnamyl acetate, phenyl propyl acetate, phenylpropyl acetate |
| Substituent Name | Monocyclic benzene moiety, Acetate salt, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 3-Phenylpropyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| 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 |
| Esol | -2.5504706615384616 |
| Inchi | InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 |
| Smiles | CC(=O)OCCCC1=CC=CC=C1 |
| 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 Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700407 - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 7. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 9. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 10. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 13. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997 - 14. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all