Isopropyl Benzoate
PubChem CID: 13654
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| Compound Synonyms | ISOPROPYL BENZOATE, 939-48-0, propan-2-yl benzoate, Benzoic acid, 1-methylethyl ester, Benzoic acid, isopropyl ester, 1-Methylethyl benzoate, BENZOIC ACID ISOPROPYL ESTER, FEMA No. 2932, Isopropylester kyseliny benzoove, EINECS 213-361-6, BRN 2044384, Isopropylester kyseliny benzoove [Czech], DTXSID9044746, AI3-01132, MFCD00048289, 1Q2618834N, DTXCID7024746, ISOPROPYL BENZOATE [FHFI], 4-09-00-00289 (Beilstein Handbook Reference), BENZOIC ACID ISO-PROPYL ESTER, Isopropylbenzoate, (1,1,1,2,3,3,3-2H7)ISOPROPYL BENZOATE, UNII-1Q2618834N, iso-propyl benzoate, Isopropyl Benzoate, Benzoic acid 1-methylethyl ester, Benzoic acid, isopropyl ester (6CI,7CI,8CI), 1-Methylethyl benzoate, Benzoic acid iso-propyl ester, Isopropyl benzoate, Benzoic acid-isopropyl ester, SCHEMBL96918, Isopropyl benzoate, AldrichCPR, CHEMBL2260721, FEMA 2932, ISOPROPYL BENZOATE [INCI], CHEBI:180402, Tox21_301496, AKOS008017904, CS-W017911, HY-W017195, BENZOIC ACID 1-METHYLETHYL ESTER, NCGC00256252-01, AS-14785, CAS-939-48-0, SY050284, DB-057454, B0073, NS00012721, D88597, Q27252732, Z53835170, 213-361-6 |
|---|---|
| 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 | Simple phenolic acids |
| Deep Smiles | CCOC=O)cccccc6))))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in feijoa fruit (Feijoa sellowiana), apple, pear, cocoa and honey. Flavouring ingredient. Isopropyl benzoate is found in pomes, cocoa and cocoa products, and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 146.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl benzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FEXQDZTYJVXMOS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-Methylethyl benzoate, Benzoic acid isopropyl ester, Benzoic acid, 1-methylethyl ester, Benzoic acid, isopropyl ester, FEMA 2932, Isopropyl benzoate, Isopropylester kyseliny benzoove, Isopropyl benzoic acid, Propan-2-yl benzoic acid, isopropyl benzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Isopropyl Benzoate |
| Kingdom | Organic compounds |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| 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/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 |
| Smiles | CC(C)OC(=O)C1=CC=CC=C1 |
| 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 Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554