Isobutyl propionate
PubChem CID: 10895
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| Compound Synonyms | Isobutyl propionate, 540-42-1, Isobutyl propanoate, 2-METHYLPROPYL PROPANOATE, Propanoic acid, 2-methylpropyl ester, Propionic Acid Isobutyl Ester, 2-Methylpropyl propionate, Propionic acid, isobutyl ester, FEMA No. 2212, 2-Methyl-1-propyl propanoate, Isobutyl propionate (natural), NSC 8450, EINECS 208-746-0, UNII-8Q382JSY9T, BRN 1745554, 8Q382JSY9T, AI3-28238, iso-Butyl n-propionate, NSC-8450, WE(3:0(2Me)/3:0), DTXSID8060240, Isobutyl ester of propanoic acid, ISOBUTYL PROPIONATE [MI], FEMA 2212, ISOBUTYL PROPIONATE [FHFI], UN 2394, UN2394, isobutylpropionat, Propanoic acid 2-methylpropyl ester, MFCD00009307, Isobutyl propionate, 98%, Isobutyl propionate [UN2394] [Flammable liquid], 2-Methylpropyl propanoic acid, 2-Methylpropyl propionic acid, SCHEMBL124736, DTXCID0041565, WLN: 2VO1Y1&1, CHEBI:88813, NSC8450, Isobutyl propionate, >=98%, FG, LMFA07010567, AKOS015895155, LS-13343, NS00012687, P0506, Isobutyl propionate [UN2394] [Flammable liquid], Q27160785, 208-746-0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl propanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 2.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZXRXKLUIMKDEL-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.905 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 2.243 |
| Synonyms | 2-Methyl-1-propyl propanoate, 2-Methylpropyl propanoate, 2-Methylpropyl propionate, Cyclopropyl methyl ether, FEMA 2212, Iso-butyl n-propionate, Isobutyl ester of propanoic acid, Isobutyl propanoate, Isobutyl propionate, Isobutyl propionate [UN2394] [Flammable liquid], Propanoic acid, 2-methylpropyl ester, Propionic acid, isobutyl ester, 2-Methylpropyl propanoic acid, iso-Butyl N-propionate, Isobutyl ester OF propanoic acid, 2-Methylpropyl propionic acid |
| Compound Name | Isobutyl propionate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.7502593999999998 |
| Inchi | InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3 |
| Smiles | CCC(=O)OCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Carboxylic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all