Amyl Salicylate
PubChem CID: 16299
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| Compound Synonyms | Amyl salicylate, Pentyl salicylate, 2050-08-0, Pentyl 2-hydroxybenzoate, Benzoic acid, 2-hydroxy-, pentyl ester, SALICYLIC ACID, PENTYL ESTER, Caswell No. 049AA, N-Amyl salicylate, Amylester kyseliny salicylove, 2-Hydroxybenzoic acid, pentyl ester, Salicylic acid, amyl ester, EINECS 218-080-2, Amylester kyseliny salicylove [Czech], NSC 44877, NSC 46125, NSC 403668, UNII-VZO9C30208, BRN 2577253, AI3-00334, NSC-44877, NSC-46125, salicylic acid pentyl ester, NSC-403668, Salicylic acid-pentyl ester, DTXSID9029227, AMYL SALICYLATE [WHO-DD], VZO9C30208, WLN: QR DVO5, 2-Hydroxybenzoic Acid Pentyl Ester, Salicylic acid, pentyl ester, Amyl salicylate, amylsalicylat, amyl salicylic acid, Pentyl 2-hydroxybenzoic acid, SCHEMBL88285, AMYL SALICYLATE [INCI], DTXCID709227, CHEBI:88386, NSC44877, NSC46125, Amyl salicylate, analytical standard, Amyl salicylate (mixture of isomers), NSC403668, AKOS015890783, Amyl Salicylate (Mixed Isomers 35/65), AS-86192, FA147063, NS00011978, Amyl salicylate pound mixtureofisomers pound(c), G77902, Q27160231, Salicylic acid-pentyl ester 1000 microg/mL in Acetonitrile |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCOC=O)cccccc6O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring agent |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 2-hydroxybenzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RANVDUNFZBMTBK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-Hydroxybenzoic acid, pentyl ester, Amyl salicylate, Benzoic acid, 2-hydroxy-, pentyl ester, N-Amyl salicylate, Pentyl 2-hydroxybenzoate, Pentyl salicylate, Salicylic acid, amyl ester, Salicylic acid, pentyl ester, Amyl salicylic acid, Pentyl 2-hydroxybenzoic acid, amyl salicylate, pentyl salicylate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Amyl Salicylate |
| Kingdom | Organic compounds |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| 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/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 |
| Smiles | CCCCCOC(=O)C1=CC=CC=C1O |
| 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 Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 2. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617