Butyric Acid
PubChem CID: 264
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| Compound Synonyms | butyric acid, butanoic acid, 107-92-6, n-Butyric acid, n-Butanoic acid, propylformic acid, ethylacetic acid, 1-propanecarboxylic acid, butyrate, Butanic acid, 1-Butyric acid, Buttersaeure, butanoate, Butyric acid (natural), Kyselina maselna, FEMA No. 2221, Propanecarboxylic acid, 1-butanoic acid, acide butyrique, butoic acid, Buttersaeure [German], Butyricum acidum, FEMA Number 2221, CCRIS 6552, HSDB 940, Kyselina maselna [Czech], NSC 8415, fattyacids, MFCD00002814, acide butanoique, 2-butanoate, NORMAL BUTYRIC ACID, AI3-15306, NSC-8415, EINECS 203-532-3, UNII-40UIR9Q29H, UN2820, BRN 0906770, 40UIR9Q29H, C4:0, DTXSID8021515, CHEBI:30772, Acid, Butanoic, NSC8415, BUTYRIC ACID (D8), CH3-[CH2]2-COOH, DTXCID401515, EC 203-532-3, butanate, 4-02-00-00779 (Beilstein Handbook Reference), n-butanoate, 1-butanoate, propanecarboxylate, 1-butyrate, Butyric acid [UN2820] [Corrosive], Sodium n-butyrate, 1-propanecarboxylate, BUA, CH3-(CH2)2-COOH, Butyric Acid (Normal), Acid, Butyric, CAS-107-92-6, sodium-butyrate, Honey robber, Tetranoic Acid, ethyl acetic acid, 1ugp, 3umq, butanoic acid, 4, TNFa + NaBut, 715 - Chocolate, Butyrate, sodium salt, Butyric acid [UN2820] [Corrosive], BUTYRIC_ACID, n-C3H7COOH, TNFa + Sodium Butyrate, Butyric acid, >=99%, bmse000402, BUTYRIC ACID [MI], NCIMech_000707, BUTYRIC ACID [FCC], WLN: QV3, BUTYRIC ACID [HSDB], BUTYRIC ACID [VANDF], CHEMBL14227, BUTYRIC ACID [WHO-DD], Butyric acid, >=99%, FG, N-BUTYRIC ACID [FHFI], GTPL1059, BUTYRICUM ACIDUM [HPUS], BDBM26109, Butyric acid, analytical standard, Bio1_000444, Bio1_000933, Bio1_001422, STR06290, Tox21_202382, Tox21_300164, CCG-35836, FA 4:0, LMFA01010004, STL169349, AKOS000118961, MSK1702-1000W, DB03568, UN 2820, NCGC00247914-01, NCGC00247914-02, NCGC00247914-05, NCGC00253919-01, NCGC00259931-01, BP-21420, FB159569, NCI60_001424, 1ST1702-1000W, Butyric acid, natural, >=99%, FCC, FG, DB-318878, B0754, Butyric acid Solution in Water, 1000?g/mL, Butyric acid Solution in Water, 1000ug/mL, NS00001284, Butyric acid 1000 microg/mL in Acetonitrile, Butyric acid, SAJ special grade, >=99.5%, EN300-21334, C00246, Q193213, BRD-K05878375-236-02-4, BRD-K05878375-236-05-7, BRD-K05878375-236-06-5, 9B27B3D0-9643-40EC-9A5F-7CA1A6ED7F9F, F2191-0094, Z104495380, InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6, 203-532-3 |
|---|---|
| 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, Unsaturated fatty acids |
| Deep Smiles | CCCC=O)O |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Fatty acyls |
| Description | Butyric acid, also known as butyrate or butanoic acid, is a member of the class of compounds known as straight chain fatty acids. Straight chain fatty acids are fatty acids with a straight aliphatic chain. Thus, butyric acid is considered to be a fatty acid lipid molecule. Butyric acid is soluble (in water) and a weakly acidic compound (based on its pKa). Butyric acid can be found in a number of food items such as cinnamon, pepper (c. baccatum), burdock, and mandarin orange (clementine, tangerine), which makes butyric acid a potential biomarker for the consumption of these food products. Butyric acid can be found primarily in most biofluids, including saliva, breast milk, feces, and cerebrospinal fluid (CSF), as well as throughout most human tissues. Butyric acid exists in all eukaryotes, ranging from yeast to humans. In humans, butyric acid is involved in a couple of metabolic pathways, which include butyrate metabolism and fatty acid biosynthesis. Moreover, butyric acid is found to be associated with aIDS. Butyric acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Butyric acid was first observed in impure form in 1814 by the French chemist Michel Eugène Chevreul. By 1818, he had purified it sufficiently to characterize it. However, Chevreul did not publish his early research on butyric acid, instead, he deposited his findings in manuscript form with the secretary of the Academy of Sciences in Paris, France. Henri Braconnot, a French chemist, was also researching the composition of butter and was publishing his findings, and this led to disputes about priority. As early as 1815, Chevreul claimed that he had found the substance responsible for the smell of butter. By 1817, he published some of his findings regarding the properties of butyric acid and named it. However, it was not until 1823 that he presented the properties of butyric acid in detail. The name of butyric acid comes from the Latin word for butter, butyrum (or buturum), the substance in which butyric acid was first found . If the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally (T3DB). |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.5 |
| 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, P06276, P53985, P01375, P37231, P56524, Q9UKV0, Q08AH1, Q6P461, Q08AH3, Q68CK6, Q53FZ2, Q6NUN0, Q92769, O15379, Q9UQL6, P0C7M7, Q7Z4W1, Q8VC69, Q80UJ1, Q969S8, Q13547, Q9BY41, Q8WUI4, Q9UBN7, Q9HAW8, Q9HAW9, O14843, n.a., Q8N539, P0DTD1, P19838 |
| Iupac Name | butanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT684, NPT685, NPT686, NPT687 |
| Xlogp | 0.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FERIUCNNQQJTOY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | 0.111 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 1.103 |
| Synonyms | 1-Butanoic acid, 1-Butyric acid, 1-Propanecarboxylic acid, 4:0, Acide butanoique, Acide butyrique, Butanic acid, Butanoate, Butanoic acid, Butoic acid, Buttersaeure, C4:0, CH3-[CH2]2-COOH, Ethylacetic acid, N-Butanoic acid, N-Butyric acid, Propanecarboxylic acid, Propylformic acid, Butyrate, 1-Butanoate, 1-Butyrate, 1-Propanecarboxylate, Butanate, Butoate, Ethylacetate, N-Butanoate, N-Butyrate, Propanecarboxylate, Propylformate, Honey robber, Kyselina maselna, Butyrate, magnesium, Magnesium butyrate, Acid, butyric, Butyrate, sodium, Dibutyrate, magnesium, Magnesium dibutyrate, Sodium butyrate, Acid, butanoic, Butyric acid magnesium salt, Butyric acid, sodium salt, FA(4:0), Butyric acid, 1-butyric-acid, acid butanoic, butanoate, butanoic acid, butyric acid, butyric-acid, n-butyric acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Butyric 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 | -0.7519571999999999 |
| Inchi | InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) |
| Smiles | CCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Straight chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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FOUND_INto/from Acacia Adunca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 3. Outgoing r'ship
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FOUND_INto/from Adiantum Lunulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Althaea Officinalis (Plant) Rel Props:Reference:ISBN:9788172361266 - 9. Outgoing r'ship
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FOUND_INto/from Anamirta Cocculus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 11. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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FOUND_INto/from Annona Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
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FOUND_INto/from Araucaria Cunninghamii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701065 - 19. Outgoing r'ship
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FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 58. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Hypericum Laricifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
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FOUND_INto/from Ipomoea Digitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
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FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
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FOUND_INto/from Premna Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 86. Outgoing r'ship
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FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958560 - 92. Outgoing r'ship
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FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029 - 103. Outgoing r'ship
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FOUND_INto/from Zanthoxylum Tetraspermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 106. Outgoing r'ship
FOUND_INto/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:ISBN:9788185042053 - 107. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625