Benzyl isobutyrate
PubChem CID: 7646
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| Compound Synonyms | Benzyl isobutyrate, 103-28-6, Benzyl 2-methylpropanoate, Phenylmethyl 2-methylpropanoate, Benzyl isobutanoate, Propanoic acid, 2-methyl-, phenylmethyl ester, ISOBUTYRIC ACID, BENZYL ESTER, Benzyl 2-methylpropionate, Benzyl 2-methyl propionate, FEMA No. 2141, Benzyl isobutyrate (natural), Benzylester kyseliny isomaselne, EINECS 203-095-9, UNII-P98PE45V9M, Benzyl iso-butyrate, NSC 406201, BRN 1869299, P98PE45V9M, DTXSID6047602, AI3-02944, MFCD00048315, NSC-46112, NSC-406201, BENZYL ISOBUTYRATE [FCC], DTXCID4027602, FEMA 2141, UIKJRDSCEYGECG-UHFFFAOYSA-, BENZYL ISOBUTYRATE [FHFI], WLN: 1Y1 & VO1R, Benzylester kyseliny isomaselne [Czech], Isobutyric Acid Benzyl Ester, Isobutyric acid-benzyl ester, Benzyl 2-methylpropanoate #, Benzyl 2-methylpropanoic acid, SCHEMBL112859, CHEMBL3561355, CHEBI:173823, Phenylmethyl 2-methylpropanoic acid, NSC46112, Tox21_303852, 2-methyl-propionic acid benzyl ester, NSC406201, AKOS005207085, Benzyl isobutyrate, >=97%, FCC, FG, 2-methylpropanoic acid phenylmethyl ester, NCGC00357266-01, BS-42196, CAS-103-28-6, SY049768, CS-0154334, I0424, NS00012005, D91147, Benzyl isobutyrate, natural (US), >=97%, FG, Q27286406, 203-095-9 |
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| 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 |
| Deep Smiles | CCC=O)OCcccccc6)))))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in Scotch spearmint oil, beer, hybrid passion fruit and cherimoya. Flavouring agent. Phenylmethyl 2-methylpropanoate is found in spearmint, alcoholic beverages, and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl 2-methylpropanoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UIKJRDSCEYGECG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | Benzyl 2-methyl propionate, Benzyl 2-methylpropanoate, Benzyl 2-methylpropionate, Benzyl isobutanoate, Benzyl isobutyrate, Benzylester kyseliny isomaselne, FEMA 2141, Isobutyric acid, benzyl ester, Phenylmethyl 2-methylpropanoate, Propanoic acid, 2-methyl-, phenylmethyl ester, Phenylmethyl 2-methylpropanoic acid, Benzyl 2-methylpropanoic acid, benzyl isobutanoate, benzyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl isobutyrate |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| Smiles | CC(C)C(=O)OCC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698798 - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 3. Outgoing r'ship
FOUND_INto/from Luma Chequen (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1565 - 4. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all