Benzyl butyrate
PubChem CID: 7650
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| Compound Synonyms | Benzyl butyrate, 103-37-7, Benzyl butanoate, Benzyl n-butyrate, Phenylmethyl butanoate, Butanoic acid, phenylmethyl ester, Benzyl n-butanoate, Butyric acid, benzyl ester, Phenylmethyl butyrate, Benzyl butyrate (natural), Benzylester kyseliny maselne, FEMA No. 2140, BENZYLBUTYRATE, NSC 8073, BENZYL-N-BUTYRATE, Butyric Acid Benzyl Ester, Butanoic acid, benzyl ester, n-Butyric acid benzyl ester, Benzylester kyseliny maselne [Czech], EINECS 203-105-1, UNII-84L0NDE31F, BRN 2047625, 84L0NDE31F, DTXSID7047510, AI3-06120, NSC-8073, BENZYL BUTYRATE [FCC], BENZYL BUTYRATE [FHFI], DTXCID5027510, FEMA 2140, benzyl butanate, Aldehyde C-19, Benzyl butanoic acid, MFCD00027133, Phenylmethyl butanoic acid, WLN: 3VO1R, SCHEMBL19960, CHEMBL3183179, NSC8073, CHEBI:173824, Tox21_300891, AKOS015915631, Benzyl butyrate, >=98%, FCC, FG, Benzyl butyrate, natural, >=98%, FCC, NCGC00248204-01, NCGC00254795-01, AS-56642, CAS-103-37-7, DB-040444, B0756, CS-0199272, NS00012001, F71210, Q27269535, 203-105-1 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCCC=O)OCcccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in purple and yellow passion fruit, mountain papaya, cherimoya, black tea, Bourbon vanilla and hog plum. Flavouring agent. Phenylmethyl butanoate is found in tea, alcoholic beverages, and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl butanoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VONGZNXBKCOUHB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Benzyl butanoate, Benzyl butyrate, Benzyl n-butanoate, Benzyl n-butyrate, Benzyl-n-butyrate, Benzylester kyseliny maselne, Benzylsuccinate, Butanoic acid, benzyl ester, Butanoic acid, phenylmethyl ester, Butyric acid, benzyl ester, FEMA 2140, N-butyric acid benzyl ester, Phenylmethyl butanoate, Phenylmethyl butyrate, Phenylmethyl butanoic acid, Benzyl N-butanoate, Benzyl N-butyrate, Benzyl-N-butyrate, N-Butyric acid benzyl ester, Benzyl butanoic acid, benzyl butyrate, benzyl butanoate, benzyl butyrate |
| Substituent Name | Benzyloxycarbonyl, Benzylether, Fatty acid ester, Fatty acyl, 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 | COC(C)=O |
| Compound Name | Benzyl butyrate |
| 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/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3 |
| Smiles | CCCC(=O)OCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Acalypha Hispida (Plant) Rel Props:Reference:https://doi.org/10.3923/ip.2011.144.148 - 2. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292 - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 5. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 6. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455 - 7. Outgoing r'ship
FOUND_INto/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116 - 8. Outgoing r'ship
FOUND_INto/from Diospyros Discolor (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698063 - 9. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 10. Outgoing r'ship
FOUND_INto/from Kaempferia Rotunda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1284 - 11. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 12. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 13. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425 - 14. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090612 - 15. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127