Isobutyl Benzoate
PubChem CID: 61048
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isobutyl benzoate, 120-50-3, 2-Methylpropyl benzoate, BENZOIC ACID, 2-METHYLPROPYL ESTER, Benzoic acid, isobutyl ester, FEMA No. 2185, Isobutyl benzoate (natural), Benzoic Acid Isobutyl Ester, KQ6XZ9WJII, NSC 6580, EINECS 204-401-3, BRN 2045961, DTXSID6047074, CHEBI:87500, AI3-01267, NSC-6580, DTXCID4027074, ISOBUTYL BENZOATE [FHFI], Benzoic acid, isobutyl ester (6CI,7CI,8CI), BENZOIC ACID ISO-BUTYL ESTER, Benzoic acid-(2-methylpropyl) ester, 2-Methylpropyl Ester Benzoic Acid, UNII-KQ6XZ9WJII, iso-butyl benzoate, MFCD00048344, Isobutyl benzoate, 99%, Isobutyl benzoate, >=98%, SCHEMBL298176, (2-methyl-1-propyl) benzoate, CHEMBL2260714, ISOBUTYL BENZOATE [INCI], FEMA 2185, NSC6580, Tox21_302327, AKOS015889452, benzoic acid, 2,2-dimethylethyl ester, BENZOIC ACID 2-METHYLPROPYL ESTER, NCGC00256173-01, AS-61775, CAS-120-50-3, DB-041561, B0072, CS-0187444, NS00012673, E77891, Q27159676, 204-401-3, Benzoic acid, isobutyl ester (6CI,7CI,8CI), 2-Methylpropyl benzoate, Benzoic acid iso-butyl ester, Isobutyl benzoate, NSC 6580 |
|---|---|
| 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 | CCCOC=O)cccccc6)))))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 2-Methylpropyl benzoate is used in perfumery and food flavouring. It is found in banana, sweet cherry, papaya, beer, cider and cocoa. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | 2-methylpropyl benzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYZHGEFMXZOSJN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.617 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.767 |
| Synonyms | 2-Methylpropyl benzoate, Benzoic acid, 2-methylpropyl ester, Benzoic acid, isobutyl ester, Benzoic acid, isobutyl ester (6CI,7CI,8CI), FEMA 2185, Isobutyl benzoate, Benzoic acid isobutyl ester, Benzoate isobutyl ester, 2-Methylpropyl benzoic acid, Benzoic acid, isobutyl ester (6ci,7ci,8ci), Isobutyl benzoic acid, isobutyl benzoate, isobutyl benzoate*, isobutylbenzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Isobutyl Benzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| 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 | -3.290570661538461 |
| Inchi | InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| Smiles | CC(C)COC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698506 - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700460 - 4. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199811/12)13:6<373::aid-ffj749>3.0.co;2-g - 6. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 7. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 8. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all