Isopropyl 2-methylcrotonate
PubChem CID: 6432902
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| Compound Synonyms | Isopropyl 2-methylisocrotonate, 61692-76-0, propan-2-yl (Z)-2-methylbut-2-enoate, EINECS 262-899-8, Isopropyl 2-methylcrotonate, 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (Z)-, propan-2-yl (2Z)-2-methylbut-2-enoate, Isopropyl angelate, ISOPROPYLTIGLATE, SCHEMBL13613127, FEMA 3229, Isopropyl alpha -methyl crotonate, VUPBIVVRPJDWNW-ALCCZGGFSA-N, DTXSID401017420, LMFA07010924, Isopropyl (2E)-2-methyl-2-butenoate, 2-Methyl-propyl ester(E)-2-Butenoicacid, 3-Methyl-2-butenoic acid, isopropyl ester, DB-319699, NS00086213, 2-Methyl-1-isopropyl ester(E)-2-Butenoic acid, 2-Methyl1-isopropyl ester (E)-2-Butenoic acid, 2-Methyl-1-methylethyl ester(E)-2-Butenoic acid, 2-Methyl-1-methylethyl ester(2E)-2-Butenoic acid, 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)- (9CI) |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Description | Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C8H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUPBIVVRPJDWNW-ALCCZGGFSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.729 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.939 |
| Synonyms | (E)-1-Methylethyl 2-methyl-2-butenoate, 1-Methylethyl 2-methyl-2-butenoate, (E)-, 2-Butenoic acid, 2-methyl-, 1-isopropyl ester, (E)-, 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (2E)-, 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)-, 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)- (9CI), 2-Butenoic acid, 2-methyl, 1-isopropyl ester (E)-, 2-Butenoicacid, 2-methyl-, propyl ester, (E)-, 2-Methyl-1-isopropyl ester(e)-2-butenoic acid, 2-Methyl-1-methylethyl ester(2e)-2-butenoic acid, 2-Methyl-1-methylethyl ester(e)-2-butenoic acid, 2-Methyl-propyl ester(e)-2-butenoicacid, 2-Methyl1-isopropyl ester (e)-2-butenoic acid, 3-Methyl-2-butenoic acid, isopropyl ester, 3-Methyl,2-butenoic acid,isopropyl ester, FEMA 3229, Isopropyl (2E)-2-methyl-2-butenoate, Isopropyl &alpha, -methyl crotonate, Isopropyl 2-methyl-2-butenoate, Isopropyl 2-methylcrotonate, Isopropyl 3-methyl-2-butenoate, Isopropyl alpha -methyl crotonate, Isopropyl alpha-methyl crotonate, Isopropyl alpha-methylcrotonate, Isopropyl tiglate, Isopropyltiglate, Tiglic acid isopropyl ester, Isopropyl tiglic acid, (e)-1-Methylethyl 2-methyl-2-butenoate, 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (e)- (9ci), 2-Methyl-1-methylethyl ester(2E)-2-butenoic acid |
| Compound Name | Isopropyl 2-methylcrotonate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.8529275999999997 |
| Inchi | InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5- |
| Smiles | C/C=C(/C)\C(=O)OC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients