Isobutyric acid
PubChem CID: 6590
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| Compound Synonyms | ISOBUTYRIC ACID, 2-Methylpropanoic acid, 79-31-2, Isobutanoic acid, 2-Methylpropionic acid, Dimethylacetic acid, Iso-butyric acid, Isopropylformic acid, Propanoic acid, 2-methyl-, Isobutyrate, Cenex RP b2, alpha-Methylpropanoic acid, alpha-Methylpropionic acid, Acetic acid, dimethyl-, Propionic acid, 2-methyl-, Isobutanoate, Isobutyric acid (natural), Tenox IBP-2, 2-METHYL-PROPIONIC ACID, Kyselina isomaselna, Isobuttersaeure, iso-C3H7COOH, i-Butyric acid, Caswell No. 503AA, FEMA No. 2222, Tenox IBP-2 Grain Pr., alpha-isobutyric acid, Kyselina isomaselna [Czech], NSC 62780, 2,2-dimethylacetic acid, HSDB 5228, Methylpropanoic acid, 2-, EINECS 201-195-7, .alpha.-Methylpropanoic acid, methylpropanoic acid, MFCD00002658, EPA Pesticide Chemical Code 101502, UNII-8LL210O1U0, BRN 0635770, 2-Methylpropionsaeure, DTXSID4021636, CHEBI:16135, AI3-24260, 8LL210O1U0, 2-methyl-propanoic acid, NSC-62780, ISOPROPYLFORMIC-ACID, .alpha.-Methylpropionic acid, DTXCID601636, EC 201-195-7, 4-02-00-00843 (Beilstein Handbook Reference), i-butyrate, iso-Butyrate, 2-Methylpropionate, Isobutyric acid [UN2529] [Flammable liquid], ALQ, 2-methpropanoic acid, UN2529, Dimethylacetate, Isobuttersaure, Isopropylformate, Acido isobutirico, a-Methylpropanoate, a-Methylpropionate, Acide isobutyrique, 1iup, methylpropionic acid, alpha-Methylpropanoate, alpha-Methylpropionate, Tenox EBP 2, Tenox IBP 2, 2-Methyl-propionsaure, a-Methylpropanoic acid, a-Methylpropionic acid, Isobutyric acid, 99%, 2-methyl propanoic acid, 2-Propanecarboxylic acid, isopropyl carboxylic acid, FEMA Number: 2222, bmse000439, ISOBUTYRIC ACID [MI], ISOBUTYRIC ACID [FCC], WLN: QVY1&1, ISOBUTYRIC ACID [FHFI], CHEMBL108778, GTPL1060, PROPANE-2-CARBOXYLIC ACID, BCP34521, EBA05408, NSC62780, STR03465, Isobutyric acid, analytical standard, Tox21_201207, LMFA01020071, STL146521, 2-METHYLPROPANOIC ACID [HSDB], AKOS000118733, Isobutyric acid, >=99%, FCC, FG, DB02531, FI46255, UN 2529, CAS-79-31-2, NCGC00248957-01, NCGC00258759-01, I0103, Isobutyric acid, puriss. p.a., >=99.5%, NS00008728, EN300-19272, Isobutyric acid, natural, >=99%, FCC, FG, C02632, Q415062, F2191-0099, Z104473380, Isobutyric acid, certified reference material, TraceCERT(R), 2-Methyl-d3-propionic-3,3,3-d3 acid, [2H6]-2-Methylpropionic acid, InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6, 201-195-7 |
|---|---|
| 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 | CCC=O)O))C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in apple, morello cherry, guava fruit, wine grapes, pineapple, crispbread, other breads, cheeses, wines, scallop and several essential oils, e.g. Roman chamomile. Acid and simple esters used as flavouring agents Isobutyric acid is a carboxylic or short chain fatty acid with characteristic sweat-like smell. Small amount of isobutyrate is generated via microbial (gut) metabolism. Small amounts may also be found in certain foods or fermented beverages. There is anosmia (genetic inability to smell) for the odor of isobutyric acid with a frequency of about 2.5%. (OMIM 207000). Isobutyric acid is slightly soluble in water but much more soluble in ethanol, ether and organic solvents. Isobutyric acid can affect people if breathed in and may be absorbed through the skin. Contact can irritate and burn the skin and eyes. Breathing Isobutyric acid can irritate the nose, throat and lungs causing coughing, wheezing and/or shortness of breath., Isobutyric acid is an isomer of n-butyric acid, they have the same chemical formula C4H8 O2 but a different structure., Isobutyric acid, also known as 2-methylpropanoic acid, is a carboxylic acid with structural formula (CH3)2-CH-COOH. It is found in the free state in carobs (Ceratonia siliqua) and in the root of Arnica dulcis, and as an ethyl ester in croton oil. |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 56.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q969S8, B2GV46 |
| Iupac Name | 2-methylpropanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQNPFQTWMSNSAP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | 0.527 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 1.657 |
| Synonyms | &alpha, -methylpropanoic acid, &alpha, -methylpropionic acid, 1iup, 2-METHYL-propionate, 2-METHYL-PROPIONIC ACID, 2-Methylpropanoate, 2-Methylpropionate, 2-Methylpropionic acid, 2-Methylpropionsaeure, 2,2-Dimethylacetate, 2,2-Dimethylacetic acid, 533-90-4 (calcium salt), a-Isobutyrate, a-Isobutyric acid, A-methylpropanoate, A-methylpropanoic acid, A-methylpropionate, A-methylpropionic acid, Acetic acid, dimethyl-, alpha-Isobutyrate, alpha-Isobutyric acid, Alpha-methylpropanoate, Alpha-methylpropanoic acid, Alpha-methylpropionate, Alpha-methylpropionic acid, ALQ, Cenex RP b2, Dimethylacetate, Dimethylacetic acid, FEMA 2222, I-butyrate, I-butyric acid, ISB, Iso-butyrate, Iso-butyric acid, iso-C3H7COOH, Isobutanoate, Isobutanoic acid, Isobuttersaeure, Isobutyrate, Isobutyric acid, Isobutyric acid [UN2529] [Flammable liquid], Isobutyric acid, 8CI, Isopropylformate, Isopropylformic acid, Methylpropanoic acid, Methylpropanoic acid, 2-, Methylpropionic acid, Propanoic acid, 2-methyl-, Propionic acid, 2-methyl-, Tenox EBP 2, Tenox IBP-2, Tenox IBP-2 Grain Pr, Tenox IBP-2 Grain Pr., α-isobutyrate, α-isobutyric acid, α-methylpropanoate, α-methylpropanoic acid, α-methylpropionate, α-methylpropionic acid, 2-METHYL-propionIC ACID, 2-Methylpropanoic acid, alpha-Methylpropanoic acid, alpha-Methylpropionic acid, Iso-C3H7COOH, Α-isobutyrate, Α-isobutyric acid, a-Methylpropanoate, a-Methylpropanoic acid, alpha-Methylpropanoate, Α-methylpropanoate, Α-methylpropanoic acid, a-Methylpropionate, a-Methylpropionic acid, alpha-Methylpropionate, Α-methylpropionate, Α-methylpropionic acid, Ammonium isobutyrate, Isobutyric acid, ammonium salt, Isobutyric acid, sodium salt, 2-Methpropanoic acid, Isobutyric acid, hemiammoniate, Sodium isobutyrate, Isobutyric acid, calcium salt, Isobutyric acid, nickel salt, Isobutyric acid, potassium salt, Isobutyric acid, sodium salt, 11C-labeled, Isobutyric acid, sodium salt, 14C-labeled, 2-methyl-propanoic-acid, 2-methyl-propionic-acid, 2-methyl-propionicacid, 2-methylpropanoic acid, isobutyrate, isobutyric acid, isobutyric-acid |
| Substituent Name | Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Isobutyric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 88.11 |
| 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 |
| Esol | -0.9124572 |
| Inchi | InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) |
| Smiles | CC(C)C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
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FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
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FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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