Isovaleric acid
PubChem CID: 10430
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| Compound Synonyms | ISOVALERIC ACID, 3-Methylbutanoic acid, 503-74-2, Isopentanoic acid, 3-Methylbutyric acid, Delphinic acid, Isopropylacetic acid, Isovalerianic acid, Butanoic acid, 3-methyl-, Isobutylformic acid, Isovalerianic, beta-Methylbutyric acid, Acetic acid, isopropyl-, 3-Methylbutyrate, Butyric acid, 3-methyl-, 3-methyl-butanoic acid, Kyselina isovalerova, Isobutyl formic acid, Isovaleriansaeure, FEMA No. 3102, 3-methyl-n-butyric acid, Isovaleric acid (natural), FEMA Number: 3102, 3-Methylbuttersaeure, 3-methyl butyric acid, 3-methyl-butyric acid, MFCD00002726, NSC 62783, HSDB 629, .beta.-Methylbutyric acid, EINECS 207-975-3, UNII-1BR7X184L5, BRN 1098522, DELPHINIC-ACID, DTXSID5029182, CHEBI:28484, AI3-24132, 1BR7X184L5, NSC-62783, 3,4-Diisovaleryl adrenaline, DTXCID309182, EC 207-975-3, 4-02-00-00895 (Beilstein Handbook Reference), Butanoic acid, 3-methyl-, (R)-, IVA, ISOVALERIC ACID (MART.), ISOVALERIC ACID [MART.], Kyselina isovalerova [Czech], 92634-50-9, METHYLBUTANOIC ACID, b-Methylbutyrate, iso-valeric acid, 3-Methylbutanoicacid, b-Methylbutyric acid, iso-C4H9COOH, Isovaleric acid, 99%, bmse000373, Isovaleric acid (Standard), SCHEMBL43436, ISOVALERIC ACID [MI], ISOVALERIC ACID [FCC], ISOVALERIC ACID [FHFI], ISOVALERIC ACID [HSDB], CHEMBL568737, WLN: QV1Y1&1, ISOVALERIC ACID [WHO-DD], BCP32116, HY-W012980R, NSC62783, STR08356, Isovaleric acid, analytical standard, Tox21_201604, BBL027399, Isovaleric acid (mixture of isomers), LMFA01020181, s6287, STL146358, AKOS000119861, Isovaleric acid, >=99%, FCC, FG, CS-W013696, DB03750, FM15957, HY-W012980, 3-Methylbutyric acid: isopropyl-Acetate, Isovaleric acid sodium salt (Salt/Mix), Isovaleric acid, natural, >=98%, FG, NCGC00249082-01, NCGC00259153-01, 35915-22-1, CAS-503-74-2, 3-Methylbutyric acid: isopropyl-Acetic acid, M0182, NS00001831, EN300-19718, C08262, D78213, Q415536, F2191-0067, Z104474910, 3-Methylbutanoic acid, 3-Methylbutyric acid, Isopentanoic acid, InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7, 207-975-3 |
|---|---|
| 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)))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring agent. Simple esters are used in flavourings. Constituent of hops, cheese etc., an important component of cheese aroma and flavour 3-Methylbutanoic acid, or more commonly isovaleric acid, is a natural fatty acid found in a wide variety of plants and essential oils. Isovaleric acid is clear colorless liquid that is sparingly soluble in water, but extremely soluble in most common organic solvents., Isovaleric acid has a strong pungent cheesy or sweaty smell, but its volatile esters have pleasing scents and are used widely in perfumery. It has been proposed that it is the anticonvulsant agent in valerian. It is a major component of the cause of unpleasant foot odor., Isovaleric acid, is a natural fatty acid found in a wide variety of plants and essential oils. Isovaleric acid is clear colorless liquid that is sparingly soluble in water, but well soluble in most common organic solvents., It has been suggested that isovaleric acid from pilot whales, a species frequently consumed in the Faroe Islands, may be the unusual dietary factor in prolonged gestation in the population of the Faroe Islands., Previous studies suggested that was due to the high intake of n-3 polyunsaturated fatty acids has been, but fatty acid data for eicosapentaenoic acid (EPA) and docosahexanoic acid (DHA) in blood lipids of Faroese and Norwegians was reviewed in terms of the type of fish eaten (mostly lean white fish with DHA much greater than EPA), the popular lean fish, thus, probably provides too little EPA to produce a marked effect on human biochemistry. (PMID 2646392). |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.5 |
| 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, Q80UJ1, Q8VC69, Q969S8, Q16236 |
| Iupac Name | 3-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWYFCOCPABKNJV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -0.606 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 1.271 |
| Synonyms | &beta, -methylbutyric acid, 3-Methyl butyric acid, 3-methyl-butanoic acid, 3-Methyl-n-butyrate, 3-Methyl-n-butyric acid, 3-Methylbutanoate, 3-methylbutanoic acid (isovaleric acid), 3-Methylbuttersaeure, 3-Methylbutyrate, 3-Methylbutyric acid, 3-Methylbutyric acid: isopropyl-Acetate, 3-Methylbutyric acid: isopropyl-Acetic acid, 3,4-Diisovaleryl adrenaline, B-methylbutyrate, B-methylbutyric acid, Baldrianic acid, Beta-methylbutyrate, Beta-methylbutyric acid, Butanoic acid, 3-methyl-, (R)-, Delphinate, Delphinic acid, FEMA 3102, iso-C4H9COOH, Isobutyl formic acid, Isobutylformate, Isobutylformic acid, Isopentanoate, Isopentanoic acid, Isopropylacetate, Isopropylacetic acid, Isovalerate, Isovalerianate, Isovalerianic acid, Isovaleriansaeure, Isovaleric acid, Isovaleric acid sodium salt, IVA, Methylbutanoic acid, Phocenic acid, Viburnum acid, β-methylbutyrate, β-methylbutyric acid, 3-Methyl-N-butyric acid, 3-Methylbutanoic acid, beta-Methylbutyric acid, 3-Methyl-N-butyrate, b-Methylbutyrate, b-Methylbutyric acid, beta-Methylbutyrate, Β-methylbutyrate, Β-methylbutyric acid, 3-Methylbutyric acid: isopropyl-acetate, 3-Methylbutyric acid: isopropyl-acetic acid, 3-Methyl-1-butanoic acid, 3-methyl-butyric-acid, 3-methylbutanoic acid, 3-methylbutanoic acid, 3-methylbutyric acid, isovalerate, isovaleric, isovaleric acid, isovaleric acid, isovaleric-acid |
| Substituent Name | Methyl-branched fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Isovaleric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| 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 | -1.0720245999999998 |
| Inchi | InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) |
| Smiles | CC(C)CC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl-branched fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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