Octyl benzoate
PubChem CID: 66751
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| Compound Synonyms | Octyl benzoate, 94-50-8, Benzoic acid, octyl ester, n-Octyl benzoate, Benzoic acid octyl ester, capryl benzoate, 1-octyl benzoate, 8JQ9R1SYRZ, N-OCTYL BENZOAT, EINECS 202-339-1, NSC 21846, NSC-21846, DENA PF 681, AI3-30501, OCTYL ALCOHOL, BENZOATE, octylbenzoate, DTXSID1059103, CHEBI:156236, BENZOIC ACID 1-OCTANYL ESTER, MFCD00995104, UNII-8JQ9R1SYRZ, SCHEMBL132523, CHEMBL118062, DTXCID2048901, NSC21846, AKOS015915108, AS-17243, SY040460, DB-119971, CS-0162958, NS00021404, S10798, Q27894190, 202-339-1 |
|---|---|
| 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 | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCCCCOC=O)cccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Octyl benzoate, also known as octyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Octyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Octyl benzoate is a balsam and fruity tasting compound found in lemon balm, which makes octyl benzoate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VECVSKFWRQYTAL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | Benzoic acid octyl ester, Benzoic acid, octyl ester, N-octyl benzoate, Octyl benzoate, n-octyl benzoate, octyl (?) benzoate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Octyl benzoate |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 |
| Smiles | CCCCCCCCOC(=O)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Discolor (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698063 - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all