Methyl butyrate
PubChem CID: 12180
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| Compound Synonyms | Methyl butyrate, 623-42-7, Methyl butanoate, Butanoic acid, methyl ester, METHYL N-BUTYRATE, Butyric acid, methyl ester, Methyl n-butanoate, Methyl-n-butyrate, n-Butyric acid methyl ester, FEMA No. 2693, Butyric acid methyl ester, Methyl butyrate (natural), NSC 9380, HSDB 5721, Butanoic acid methyl ester, EINECS 210-792-1, UNII-CGX598508O, BRN 1740743, DTXSID5047083, AI3-06009, CGX598508O, NSC-9380, MFCD00009391, Methyl ester of butanoic acid, DTXCID3027083, CHEBI:88806, 4-02-00-00786 (Beilstein Handbook Reference), WE(1:0/4:0), BUTYRIC ACID METHYLESTER, Methyl butyrate Solution in Hexane, 1000ug/mL, UN1237, Methyl butyrate, 99%, methanol I ethyl acetate, methanol - ethyl acetate, methyl 3-methylpropionate, Butyric acid-methyl ester, METHYL-N-BUTANOATE, n-C3H7COOCH3, C04 FAME, SCHEMBL13685, METHYL BUTYRATE [MI], WLN: 3VO1, CHEMBL15859, METHYL BUTYRATE [FCC], METHYL BUTYRATE [FHFI], Methyl butyrate, >=98%, FG, METHYL N-BUTYRATE [HSDB], NSC9380, AAA62342, Methyl butyrate, analytical standard, Tox21_301821, LMFA07010528, N-BUTYRIC ACID, METHYL ESTER, AKOS008907317, MSK1802-1000H, UN 1237, Methyl butyrate, natural, >=98%, FG, NCGC00256040-01, CAS-623-42-7, LS-13072, 1ST1802-1000H, DB-054136, B0763, NS00012861, EN300-70279, n-Butyric acid methyl ester [standard material], Methyl butyrate [UN1237] [Flammable liquid], Q420701, 5ADC8486-F8C0-4A7A-ACD5-2234D52DE6E0, Methyl butyrate, certified reference material, TraceCERT(R), InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H, 210-792-1 |
|---|---|
| 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 | CCCC=O)OC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in many fruits, e.g. apple juice, apricot, blackberry, nectarine etc., also present in cheeses, butter, milk, white wine, coffee and black tea. Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUIQMZJEGPQKFD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -1.073 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 0.927 |
| Synonyms | Butanoic acid, methyl ester, Butyrate methyl ester, Butyric acid, methyl ester, Methyl butanoate, Methyl butyrate, Methyl ester of butanoic acid, Methyl n-butanoate, Methyl n-butyrate, n-Butyric acid methyl ester, Methyl butyric acid, Methyl ester OF butanoic acid, Methyl N-butanoate, Methyl N-butyrate, N-Butyric acid methyl ester, Methyl butanoic acid, mcthyl butanoate, methyl butanoate, methyl butyrate, methylbutyrate |
| Substituent Name | Fatty acid methyl ester, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl butyrate |
| 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 | -1.0879246 |
| Inchi | InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3 |
| Smiles | CCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid methyl esters |
| Np Classifier Superclass | Fatty esters |
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FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292 - 4. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846 - 5. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698410 - 6. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
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