2-Butenoic acid, 3-methyl-, 3-methylbutyl ester
PubChem CID: 92570
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| Compound Synonyms | Isoamyl senecioate, Isopentyl 3-methyl-2-butenoate, 56922-73-7, 3-methylbutyl 3-methylbut-2-enoate, ISO-AMYL-SENECIOATE, 2-Butenoic acid, 3-methyl-, 3-methylbutyl ester, EINECS 260-438-5, AI3-33688, DTXSID3069142, 3-Methyl-2-butenoic acid, 3-methylbutyl ester, Iso-amyl senecioate, DTXCID7042140, SCHEMBL15482767, CHEBI:180210, Isopentyl 3-methyl-2-butenoate #, GCA92273, LMFA07010918, AKOS006241630, DB-254949, NS00033604, EN300-23315254, Z212578276, 260-438-5 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | It is used in flavour industry |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBGLRAHCYJTYEH-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.239 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.067 |
| Synonyms | 2-Butenoic acid, 3-methyl-, 3-methylbutyl ester, 3-Methyl-2-butenoic acid, 3-methylbutyl ester, Isoamyl senecioate, Isopentyl 3-methyl-2-butenoate |
| Compound Name | 2-Butenoic acid, 3-methyl-, 3-methylbutyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6130623999999996 |
| Inchi | InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3 |
| Smiles | CC(C)CCOC(=O)C=C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients