Benzyl salicylate
PubChem CID: 8363
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| Compound Synonyms | BENZYL SALICYLATE, 118-58-1, Benzyl 2-hydroxybenzoate, Benzyl o-hydroxybenzoate, Salicylic Acid Benzyl Ester, Salicylic acid, benzyl ester, Phenylmethyl 2-hydroxybenzoate, Benzoic acid, 2-hydroxy-, phenylmethyl ester, Salicylsaeurebenzylester, NSC 6647, Salicyclic acid, benzyl ester, FEMA No. 2151, CCRIS 4749, UNII-WAO5MNK9TU, WAO5MNK9TU, 2-Hydroxybenzoic acid phenylmethyl ester, EINECS 204-262-9, Salicyclic acid benzyl ester, BRN 2115365, 2-Hydroxybenzoic acid, phenylmethyl ester, DTXSID1024598, AI3-00517, NSC-6647, Salicylic acid-benzyl ester, DTXCID304598, HSDB 8387, EC 204-262-9, 4-10-00-00157 (Beilstein Handbook Reference), CAS-118-58-1, Benzoic acid, hydroxy-, phenylmethyl ester, benzyl salicilate, Benzyle salicylate, MFCD00020034, Benzyl salicylate, 98%, WLN: QR BVO1R, Benzyl salicylate (Standard), SCHEMBL15573, MLS002415718, BIDD:ER0019, BENZYL SALICYLATE [MI], CHEMBL460124, BENZYL SALICYLATE [FCC], BENZYL SALICYLATE [FHFI], FEMA 2151, HY-B1556R, NSC6647, Benzyl salicylate, >=98%, FG, CHEBI:165211, HMS2268I12, 2-Hydroxybenzoic Acid Benzyl Ester, BENZYL SALICYLATE [WHO-DD], HY-B1556, Tox21_201869, Tox21_303046, Benzyl salicylate, analytical standard, AKOS015915010, NCGC00091411-01, NCGC00091411-02, NCGC00091411-03, NCGC00256928-01, NCGC00259418-01, AC-11580, AS-12902, DA-51035, SMR000112465, DB-052255, Benzyl salicylate, purum, >=99.0% (GC), CS-0013437, NS00005123, S0009, G74505, Q416929, Z19703595, 204-262-9, InChI=1/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6O)))))))OCcccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from essential oils e.g. Dianthus caryophyllus, Populus, Primula subspecies Fixative in perfumes and flavourings Benzyl salicylate is a salicylic acid benzyl ester, a chemical compound most frequently used in cosmetics. It appears as an almost colourless liquid and is rather faint or odorless in nature. Benzyl salicylate is found in herbs and spices and cloves. |
| Scaffold Graph Node Level | OC(OCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, O75164, Q96QE3, P10828, P83916, Q12809, Q16236, O75496, P51449, P10275, Q03181, P19838 |
| Iupac Name | benzyl 2-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT50 |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O3 |
| Scaffold Graph Node Bond Level | O=C(OCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCTQGTTXIYCGGC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.497 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 3.898 |
| Synonyms | 2-Hydroxybenzoic acid, phenylmethyl ester, Benzoic acid, 2-hydroxy-, phenylmethyl ester, Benzyl 2-hydroxybenzoate, Benzyl o-hydroxybenzoate, Benzyl salicylate, Benzyl salicylic acid, Benzyle salicylate, FEMA 2151, Phenylmethyl 2-hydroxybenzoate, Salicyclic acid benzyl ester, Salicyclic acid, benzyl ester, Salicylic acid, benzyl ester, Benzyl O-hydroxybenzoate, Benzyl 2-hydroxybenzoic acid, benzyl 2-hydroxybenzoate, benzyl salicylate, benzyl salycilate, benzyl-salicylate |
| Substituent Name | Salicylic acid or derivatives, Benzyloxycarbonyl, Benzoate ester, Benzylether, Benzoyl, Phenol, Vinylogous acid, 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 | Benzyl salicylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.24 |
| 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 | -3.5168843411764703 |
| Inchi | InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2 |
| Smiles | C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | o-Hydroxybenzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Acalypha Fruticosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644095 - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407 - 3. Outgoing r'ship
FOUND_INto/from Anthocleista Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1595 - 6. Outgoing r'ship
FOUND_INto/from Cassia Fistula (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699305 - 7. Outgoing r'ship
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FOUND_INto/from Dianthus Caryophyllus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Dianthus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
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