Methyl levulinate
PubChem CID: 69354
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| Compound Synonyms | Methyl levulinate, 624-45-3, Methyl 4-oxopentanoate, methyllevulinate, Levulinic Acid Methyl Ester, Levulinic acid, methyl ester, Pentanoic acid, 4-oxo-, methyl ester, Methyl 4-oxovalerate, Methyl levulate, 4-oxo-pentanoic acid methyl ester, EINECS 210-846-4, MFCD00017499, NSC 24874, NSC-24874, 3Q95S830W6, AI3-00643, FEMA NO. 4478, DTXSID80211455, METHYL .BETA.-ACETYLPROPIONATE, 4-OXOPENTANOIC ACID METHYL ESTE, Methyl beta-acetylpropionate, NSC 24874, Me ester, UNII-3Q95S830W6, methyl-4-oxovalerate, methyl-4-oxopentanoate, methyl 4-oxo-pentanoate, Methyl 4-oxopentanoate #, SCHEMBL134985, 4-Oxovaleric Acid Methyl Ester, Methyl levulinate, >=98.0%, 4-Oxopentanoic acid methyl ester, UAGJVSRUFNSIHR-UHFFFAOYSA-, DTXCID80133946, CHEBI:173521, METHYL BETA-ACETYLPROPIONATE, NSC24874, Methyl ester of 4-Oxopentanoic acid, BBL011529, Levulinic acid, methyl ester (8CI), STL146645, AKOS005720780, FM66769, Methyl -acetylpropionate, NSC 24874, AS-56854, SY048239, DB-054168, CS-0023754, L0044, NS00020857, EN300-78745, H11992, Q27257899, InChI=1/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | COC=O)CCC=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Keto acids and derivatives |
| Description | Caramellic flavouring agent [CCD] |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-oxopentanoate |
| Class | Keto acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O3 |
| Inchi Key | UAGJVSRUFNSIHR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-Oxopentanoic acid, 9ci, 4-Oxopentanoic acid, 9CI, Me ester, Me ester, Methyl levulinic acid, Methyl-4-oxopentanoate, Levulinic acid, methyl ester, Methyl-4-oxovalerate, methyl levulinate |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Methyl levulinate |
| Kingdom | Organic compounds |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| 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 |
| Inchi | InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3 |
| Smiles | CC(=O)CCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma-keto acids and derivatives |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933