Benzyl hexanoate
PubChem CID: 23367
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| Compound Synonyms | BENZYL HEXANOATE, 6938-45-0, Benzyl caproate, Hexanoic acid, phenylmethyl ester, Benzyl n-hexanoate, UNII-U7PS33DRSK, U7PS33DRSK, Hexanoic acid, benzyl ester, EINECS 230-068-9, NSC-53964, AI3-06077, BENZYL HEXANOATE [FHFI], FEMA NO. 4026, DTXSID60219474, NSC 53964, BENZYLHEXANOATE, Hexanoic acid,phenylmethyl ester, Benzyl hexanoate #, Benzyl hexanoic acid, Caproic acid benzyl ester, hexanoic acid benzyl ester, Hexanoic acid-benzyl ester, SCHEMBL135437, DTXCID80141965, GAA93845, NSC53964, AKOS017001320, AS-56803, DB-003599, CS-0454959, NS00022697, D95691, Q27290797, Hexanoic acid, benzyl ester (7CI,8CI), Benzyl caproate, Benzyl hexanoate, NSC 53964, 230-068-9 |
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| 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)OCcccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl hexanoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HRSXWUSONDBHSP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | Benzyl hexanoic acid, Benzyl caproate, Benzyl N-hexanoate, Hexanoic acid, phenylmethyl ester, benyl hexanoate, benzyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl hexanoate |
| Kingdom | Organic compounds |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| 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/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3 |
| Smiles | CCCCCC(=O)OCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 3. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 4. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933