2-Ethylbutyric acid
PubChem CID: 6915
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| Compound Synonyms | 2-ETHYLBUTYRIC ACID, 2-Ethylbutanoic acid, 88-09-5, Diethylacetic acid, Butanoic acid, 2-ethyl-, Acetic acid, diethyl-, 3-Pentanecarboxylic acid, 2-Ethyl butanoic acid, Butyric acid, 2-ethyl-, alpha-Ethylbutyric acid, alpha-Ethylbuytyric acid, diethyl acetic acid, Kyselina diethyloctova, 2-Ethyl-butyric acid, FEMA No. 2429, .alpha.-Ethylbutyric acid, 2-ethyl-butanoic acid, NSC 11765, Kyselina diethyloctova [Czech], ethylbutyric acid, EINECS 201-796-4, IDY8B990KE, BRN 1098634, DTXSID2041418, AI3-04629, 2-Ethyl-n-butyric acid, NSC-11765, (C2H5)2CHCOOH, DIETHYLACETIC ACID [MI], DTXCID0021418, 2-ETHYLBUTYRIC ACID [FCC], 2-ETHYLBUTYRIC ACID [FHFI], 4-02-00-00950 (Beilstein Handbook Reference), a-Ethylbutyric Acid, WLN: QVY2&2, 3-Pentane-Carboxylic Acid, UNII-IDY8B990KE, Diathylessigsaure, diethyl-acetic acid, 2-Ethylbutanoicacid, 2Ethylbutanoic acid, MFCD00002670, 2Ethyl butanoic acid, Acetic acid, diethyl, alphaEthylbutyric acid, Butyric acid, 2ethyl, 3Pentanecarboxylic acid, Butanoic acid, 2ethyl, pentane-3-carboxylic acid, 2-Ethylbutyric acid, 8CI, SCHEMBL6114, 2-Ethylbutyric acid, 99%, CHEMBL184290, FEMA 2429, NSC8758, CHEBI:173424, NSC-8758, NSC11765, STR03488, Tox21_301054, BBL018400, LMFA01020077, MSK000713, s6057, STL168031, AKOS000120398, CS-W004154, HY-W004154, CAS-88-09-5, NCGC00248269-01, NCGC00254956-01, 2-Ethylbutyric acid, >=98%, FCC, FG, 1ST000713, DB-057043, E0070, EN300-20446, E77046, Q10844268, F2191-0102, Z104478232, 201-796-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | CCCC=O)O))CC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Description | Occurs in bread crusts and geranium oiland is also found in tobacco vapours. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylbutanoic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Inchi Key | OXQGTIUCKGYOAA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | (C2H5)2CHCOOH, &alpha, -ethylbutyric acid, 2-Ethyl butanoic acid, 2-Ethyl-butanoic acid, 2-Ethyl-butyric acid, 2-Ethyl-n-butyric acid, 2-Ethylbutyric acid, 2-Ethylbutyric acid, 8CI, 3-Pentane-Carboxylic Acid, 3-Pentanecarboxylic acid, A-ethylbutyric acid, Acetic acid, diethyl-, Alpha-ethylbutyric acid, Alpha-ethylbuytyric acid, Butanoic acid, 2-ethyl-, Butyric acid, 2-ethyl-, Diethyl acetic acid, Diethyl-acetic acid, Diethylacetic acid, FEMA 2429, Pentane-3-carboxylic acid, 2-Ethylbutanoate, 2-Ethyl-butyrate, (C2H5)2chcooh, 2-Ethyl-N-butyric acid, 2-Ethylbutyric acid, 8ci, 3-Pentane-carboxylic acid, a-Ethylbutyric acid, alpha-Ethylbutyric acid, alpha-Ethylbuytyric acid, Diethyl acetate, 2-ethylbutyric acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 2-Ethylbutyric acid |
| Kingdom | Organic compounds |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| 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 |
| Inchi | InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| Smiles | CCC(CC)C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Adansonia Digitata (Plant) Rel Props:Reference:https://doi.org/10.1016/j.lwt.2018.03.014