Octyl Gallate
PubChem CID: 61253
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| Compound Synonyms | Octyl gallate, 1034-01-1, Octyl 3,4,5-trihydroxybenzoate, n-Octyl gallate, Progallin O, Stabilizer GA 8, n-Octylgallate, Gallic acid, octyl ester, BENZOIC ACID, 3,4,5-TRIHYDROXY-, OCTYL ESTER, Gallic acid n-octyl ester, Gallic acid octyl ester, Oktylester kyseliny gallove, n-Octyl ester of 3,4,5-trihydroxybenzoic acid, OCTYLGALLATE, NSC 97419, GA 8 (VAN), Oktylester kyseliny gallove [Czech], EINECS 213-853-0, BRN 2132305, DTXSID4040713, UNII-079IIA2811, CHEBI:83631, Gallic acid-octyl ester, NSC-97419, 079IIA2811, E311, OCTIL GALLATE [MART.], CHEMBL277346, GA 8, INS NO.311, PPC-17, OCTYL GALLATE [WHO-DD], DTXCID2020713, INS-311, OCTYL ESTER OF GALLIC ACID, OCTYL GALLATE (E 311), 4-10-00-02005 (Beilstein Handbook Reference), OCTYL GALLATE [EP MONOGRAPH], E-311, OCTIL GALLATE (MART.), OCTYL GALLATE (EP MONOGRAPH), Octyl gallate, Octyl 3,4,5-trihydroxybenzoate, E311, Octyl gallic acid, MFCD00002197, 3,4,5-trihydroxybenzoic acid octyl ester, Octyl gallate (Standard), Gallic acid n-octyl-ester, SCHEMBL36234, BIDD:ER0271, WLN: QR BQ CQ EVO8, Octyl-3,4,5-trihydroxybenzoat, HY-N2011R, Octyl 3,4,5-trihydroxybenzoate #, BCP15873, HY-N2011, NSC97419, Tox21_300272, BDBM50240376, Octyl 3, 4, 5- trihydroxybenzoate, 3,4,5-Trihydroxy-benzoicacioctylester, AKOS009031297, CCG-267265, FO33334, NCGC00164126-01, NCGC00164126-02, NCGC00164126-03, NCGC00254030-01, AC-20128, AC-34483, AS-10960, CAS-1034-01-1, 3,4,5-Trihydroxy-benzoic acid octyl ester, Benzoic acid,4,5-trihydroxy-, octyl ester, DB-110046, Octyl gallate, analytical reference material, CS-0018331, G0206, n-Octyl ester of 3,5-trihydroxybenzoic acid, NS00015718, Progallin O, n-Octyl gallate, Stabilizer GA 8, S9338, Octyl gallate, antioxidant, >=99.0% (HPLC), Q2317929, Octyl gallate, European Pharmacopoeia (EP) Reference Standard, 65D |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCCCCOC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Antioxidant used in margarine. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl 3,4,5-trihydroxybenzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NRPKURNSADTHLJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | Benzoic acid, 3,4,5-trihydroxy-, octyl ester, E311, GA 8, GA 8 (VAN), Gallate octyl ester, Gallic acid octyl ester, Gallic acid, octyl ester, n-Octyl ester of 3,4,5-trihydroxybenzoic acid, N-octyl gallate, N-Octyl gallic acid, N-octylgallate, Octyl 3,4,5-trihydroxybenzoate, Octyl gallate, Octylgallate, Oktylester kyseliny gallove, Progallin o, Stabilizer GA 8, N-Octyl gallate, Octyl gallic acid, 3,4,5-Trihydroxybenzoic acid octyl ester, Octyl gallate dihydrate, e311, N-Octyl ester OF 3,4,5-trihydroxybenzoic acid, N-Octylgallate, Progallin O, Stabilizer ga 8, n-octyl gallate, octyl gallate |
| Substituent Name | Galloyl ester, Benzoate ester, Pyrogallol derivative, Benzylether, Benzenetriol, 1,2-diphenol, Benzoyl, Phenol, Polyol, 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 | cC(=O)OC, cO |
| Compound Name | Octyl Gallate |
| Kingdom | Organic compounds |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| 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/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3 |
| Smiles | CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Galloyl esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788172362461