Hexyl isobutyrate
PubChem CID: 16872
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| Compound Synonyms | Hexyl isobutyrate, 2349-07-7, HEXYL 2-METHYLPROPANOATE, Propanoic acid, 2-methyl-, hexyl ester, n-Hexyl isobutyrate, Hexyl isobutanoate, 1-Hexyl isobutyrate, Isobutyric acid, hexyl ester, n-Hexyl isobutanoate, Hexyl 2-methylpropionate, FEMA No. 3172, Hexyl isobutyrate (natural), NSC 46108, 5FC79GHU69, DTXSID2047519, EINECS 219-075-8, NSC-46108, BRN 2075011, AI3-19791, DTXCID0027519, HEXYL ISOBUTYRATE [FHFI], Hexyl-2-methylpropionate, caproyl isobutyrate, MFCD00027297, n-Hexyl iso-butyrate, Benzyl-Penicillinic acid, (phenylmethyl)-Penicillin, UNII-5FC79GHU69, SCHEMBL534484, (phenylmethyl)-Penicillinic acid, CHEMBL3187477, CHEBI:179553, Hexyl isobutyrate, >=98%, FG, NSC46108, Tox21_302491, AKOS022185053, NCGC00256624-01, AS-12617, CAS-2349-07-7, DB-046161, NS00012611, Hexyl isobutyrate, natural (US), >=97%, FG, Q27261966, 219-075-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCOC=O)CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275 |
| Iupac Name | hexyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYHBDKTZDLSRMY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.396 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.109 |
| Synonyms | (Phenylmethyl)-penicillin, (Phenylmethyl)-penicillinic acid, (phenylmethyl)penicillin, (phenylmethyl)penicillinic acid, 1-Hexyl isobutyrate, Abbocillin, Benzopenicillin, Benzyl-6-aminopenicillinic acid, Benzyl-penicillinic acid, Benzylpenicillin, Benzylpenicillin g, Benzylpenicillinic acid, Caproyl isobutyrate, Cilloral, Cilopen, Compocillin g, Cosmopen, Dropcillin, Free benzylpenicillin, Free penicillin g, Free penicillin II, Galofak, Gelacillin, Hexyl 2-methylpropanoate, Hexyl isobutanoate, Hexyl isobutyrate, Isobutyric acid, hexyl ester, Liquacillin, N-hexyl isobutanoate, N-hexyl isobutyrate, Penicillin, Penicillin g, Penicillin g potassium salt, Penicillin, (phenylmethyl)-, Penicillinic acid, (phenylmethyl)-, Penicillinic acid, benzyl-, Pentids, Pharmacillin, Phenylacetamidopenicillanic acid, Pradupen, Specilline g, Hexyl 2-methylpropanoic acid, (Phenylmethyl)penicillin, (Phenylmethyl)penicillinic acid, N-Hexyl isobutanoate, N-Hexyl isobutyrate, hexyl isobutyrate, hexylisobutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexyl isobutyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6258616 |
| Inchi | InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3 |
| Smiles | CCCCCCOC(=O)C(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
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FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
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FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<245::aid-ffj819>3.0.co;2-x - 12. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1377122 - 13. Outgoing r'ship
FOUND_INto/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1377122 - 14. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1377122 - 15. Outgoing r'ship
FOUND_INto/from Salvia Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1419