Phenethyl hexanoate
PubChem CID: 61384
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| Compound Synonyms | 2-Phenylethyl hexanoate, 6290-37-5, PHENETHYL HEXANOATE, 2-Phenethyl hexanoate, Hexanoic acid, 2-phenylethyl ester, Phenylethyl caproate, 2-Phenylethyl caproate, Hexanoic acid, phenethyl ester, Benzylcarbinyl caproate, Phenylethyl hexanoate, Benzylcarbinyl hexanoate, Phenethyl caproate, FEMA No. 3221, FEMA 3221, NSC 6651, X7R57M68KR, DTXSID5047584, Phenylethyl n-hexanoate, NSC-6651, EINECS 228-538-3, AI3-22073, DTXCID3027584, PHENETHYL HEXANOATE [FHFI], UNII-X7R57M68KR, hexanoic acid phenethyl ester, starbld0009584, Fema3221, SCHEMBL473563, CHEMBL3185758, NSC6651, Phenethyl hexanoate, >=97%, FG, Tox21_302527, MFCD00027279, AKOS017170603, NCGC00256798-01, AS-57593, CAS-6290-37-5, DB-287490, NS00022577, D95708, Q27293649, 228-538-3 |
|---|---|
| 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 | CCCCCC=O)OCCcccccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in alcoholic drinks, fruit juices and other natural sources. Food flavour |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl hexanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | BUYNWUMUDHPPDS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-Phenethyl hexanoate, 2-Phenylethyl caproate, 2-Phenylethyl hexanoate, Benzylcarbinyl caproate, Benzylcarbinyl hexanoate, FEMA 3221, Hexanoic acid, 2-phenylethyl ester, Hexanoic acid, phenethyl ester, Phenethyl caproate, Phenethyl hexanoate, Phenylethyl caproate, Phenylethyl hexanoate, Phenylethyl n-hexanoate, 2-Phenylethyl hexanoic acid, Phenylethyl N-hexanoate, 2-phenylethyl hexanoate, phenethyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Phenethyl hexanoate |
| Kingdom | Organic compounds |
| Exact Mass | 220.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 220.31 |
| 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/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3 |
| Smiles | CCCCCC(=O)OCCC1=CC=CC=C1 |
| 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 Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 2. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 3. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1341344 - 4. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128 - 6. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699182 - 7. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 8. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4