Isobutyl angelate
PubChem CID: 5367807
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| Compound Synonyms | Isobutyl angelate, 7779-81-9, Angelic Acid Isobutyl Ester, 2-methylpropyl (Z)-2-methylbut-2-enoate, Angelic acid, isobutyl ester, FEMA No. 2180, 2-Methylpropyl angelate, Isobutyl cis-2-methyl-2-butenoate, (Z)-isobutyl 2-methylbut-2-enoate, Isobutyl 2-methylisocrotonate, 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, (2Z)-, 7OR98SJS39, 2-Methylpropyl 2-methyl-2-butenoate, (Z)-, 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, (Z)-, Isobutyl 2-methylcrotonoate, (Z)-, EINECS 231-941-7, Crotonic acid, 2-methyl-, isobutyl ester, (Z)-, 2-methylpropyl (2Z)-2-methylbut-2-enoate, ISOBUTYL ANGELATE [FHFI], DTXSID40884422, Isobutyl (Z)-2-Methyl-2-butenoate, iso-Butyl tiglate, ISOBUTYLANGELATE, UNII-7OR98SJS39, MFCD00063646, (Z)-2-Methyl-2-butenoic Acid Isobutyl Ester, SCHEMBL873046, Isobutyl 2-methyl-2-butenoate, ISOBUTYL ANGELATE [INCI], FEMA 2180, CHEBI:171755, DTXCID601023863, LMFA07010916, Isobutyl (2Z)-2-methyl-2-butenoate, AKOS025295741, 2-Methylisocrotonic Acid Isobutyl Ester, BS-23581, A1127, CS-0207485, NS00080668, SFE 3:0(2Me)/4:1(2Z)(2Me), SFE(3:0(2Me)/4:1(2Z)(2Me)), 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, Q27268651 |
|---|---|
| Ghose Rule | False |
| 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 | C/C=CC=O)OCCC)C)))))/C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. Isobutyl angelate is found in roman camomile. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl (Z)-2-methylbut-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Inchi Key | XDEGQMQKHFPBEW-YVMONPNESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-methylpropyl Angelate, FEMA 2180, Isobutyl angelate, Isobutyl angelic acid, 2-Methylpropyl angelate, iso-butyl angelate,, isobutyl angelate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC |
| Compound Name | Isobutyl angelate |
| Kingdom | Organic compounds |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5- |
| Smiles | C/C=C(/C)\C(=O)OCC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all