Phenethyl butyrate
PubChem CID: 7658
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| Compound Synonyms | Phenethyl butyrate, 103-52-6, 2-Phenylethyl butanoate, Phenylethyl butyrate, Butanoic acid, 2-phenylethyl ester, 2-Phenethyl butanoate, Benzylcarbinyl butyrate, Phenethyl butanoate, 2-Phenylethyl butyrate, BUTYRIC ACID, PHENETHYL ESTER, beta-Phenethyl n-butanoate, FEMA No. 2861, Phenethyl butyrate (natural), beta-Phenylethyl butyrate, NSC 1271, .beta.-Phenylethyl butyrate, EINECS 203-119-8, UNII-02E08ZN98R, BRN 1955788, DTXSID6047604, CHEBI:87413, AI3-02954, butanoic acid 2-phenylethyl ester, 02E08ZN98R, NSC-1271, NSC-406207, .beta.-Phenethyl n-butanoate, .beta.-Phenylethyl n-butyrate, DTXCID4027604, PHENETHYL BUTYRATE [FHFI], PHENYLETHYL BUTYRATE [FCC], beta -phenylethyl butyrate, beta-Phenylethyl n-butyrate, beta -phenethyl N-butanoate, beta -phenylethyl N-butyrate, SCHEMBL585144, CHEMBL3187974, FEMA 2861, NSC1271, AAA10352, Tox21_302607, NSC406207, AKOS015964870, Phenethyl butyrate, >=98%, FCC, FG, NCGC00256919-01, AS-57067, CAS-103-52-6, DB-040460, NS00013111, E79212, Q10864412, 203-119-8 |
|---|---|
| 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 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCC=O)OCCcccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Food flavouring |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., O75762, P19838 |
| Iupac Name | 2-phenylethyl butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFNDDSQUKATKNX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.606 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.161 |
| Synonyms | &beta, -phenethyl n-butanoate, &beta, -phenylethyl butyrate, &beta, -phenylethyl n-butyrate, 2-Phenethyl butanoate, 2-Phenylethyl butanoate, 2-Phenylethyl butyrate, Benzylcarbinyl butyrate, beta -Phenethyl N-butanoate, beta -Phenylethyl butyrate, beta -Phenylethyl N-butyrate, Beta-phenethyl n-butanoate, Beta-phenylethyl butyrate, Butanoic acid, 2-phenylethyl ester, Butyric acid, phenethyl ester, FEMA 2861, Phenethyl butanoate, Phenethyl butyrate, Phenylethyl butyrate, Butanoic acid 2-phenylethyl ester, Phenethyl 2-methylpropanoate, Butanoate 2-phenylethyl ester, Phenethyl 2-methylpropanoic acid, 2-Phenylethyl butanoic acid, beta-Phenethyl N-butanoate, beta-Phenylethyl butyrate, Phenethyl butyric acid, 2-phenylethyl butanoate, 2-phenylethyl butyrate, phenyl ethyl butyrate, phenyl ethylbutyrate, phenylethyl butanoate, phenylethyl butyrate, β-phenylethyl buterate, β-phenylethyl butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Phenethyl butyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9250424571428573 |
| Inchi | InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
| Smiles | CCCC(=O)OCCC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701140 - 2. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.912164 - 3. Outgoing r'ship
FOUND_INto/from Diospyros Discolor (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698063 - 4. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 5. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425 - 6. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.782476 - 7. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152 - 8. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731 - 9. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381