Methyl valerate
PubChem CID: 12206
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| Compound Synonyms | METHYL VALERATE, Methyl pentanoate, 624-24-8, Valeric acid, methyl ester, Pentanoic acid, methyl ester, Methyl valerianate, Methyl n-valerate, FEMA No. 2752, Pentanoic acid methyl ester, VALERIC ACID METHYL ESTER, ZW21JJJ9VN, n-Valeric acid methyl ester, EINECS 210-838-0, BRN 1741905, MFCD00009478, METHYL VALERATE [FCC], Methyl ester of pentanoic acid, METHYL VALERATE [FHFI], DTXSID9060784, METHYL VALERATE [WHO-DD], 4-02-00-00871 (Beilstein Handbook Reference), UNII-ZW21JJJ9VN, Methyl valerate, 99%, Valeric acid-methyl ester, CH3(CH2)3COOCH3, SCHEMBL51016, DTXCID1043332, Methyl valerate, >=99%, FG, FEMA 2752, Methyl valerate, analytical standard, LMFA07010966, AKOS008907316, FV139050, NS00013009, V0005, n-Valeric acid methyl ester [standard material], Q388740, 0A8C9E39-6D10-4689-A5D6-E822CE8E0F98, 210-838-0 |
|---|---|
| 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 | CCCCC=O)OC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in baked potato, red chilli (Capsicum frutescens), wines, coffee, black tea, honey, olive, Bourbon vanilla, melon, papaya, pineapple and other fruits. Flavouring agent. Methyl pentanoate is found in many foods, some of which are tea, alcoholic beverages, fruits, and potato. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 68.9 |
| 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 pentanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNBDRPTVWVGKBR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.554 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 1.769 |
| Synonyms | FEMA 2752, Methyl ester of pentanoic acid, Methyl n-valerate, Methyl pentanoate, Methyl valerate, Methyl valerianate, N-valeric acid methyl ester, Pentanoic acid, methyl ester, Valeric acid methyl ester, Valeric acid, methyl ester, Methyl pentanoic acid, Methyl ester OF pentanoic acid, Methyl N-valerate, N-Valeric acid methyl ester, methyl pentanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl valerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -1.5309919999999997 |
| Inchi | InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 |
| Smiles | CCCCC(=O)OC |
| Nring | 3.0 |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554261 - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all