Methyl 2-acetyl-4-methylpentanoate - CAS 51756-09-3
Catalog: |
BB060437 |
Product Name: |
Methyl 2-acetyl-4-methylpentanoate |
CAS: |
51756-09-3 |
Synonyms: |
Methyl α-isobutylacetoacetate; 2-acetyl-4-methyl-Pentanoic acid methyl ester |
IUPAC Name: | methyl 2-acetyl-4-methylpentanoate |
Description: | Methyl 2-acetyl-4-methylpentanoate is a versatile building block used in various syntheses, such as redox-annulation with cyclic amines. |
Molecular Weight: | 172.22 |
Molecular Formula: | C9H16O3 |
Canonical SMILES: | CC(C)CC(C(=O)C)C(=O)OC |
InChI: | InChI=1S/C9H16O3/c1-6(2)5-8(7(3)10)9(11)12-4/h6,8H,5H2,1-4H3 |
InChI Key: | DMKUCMYAMVVGLJ-UHFFFAOYSA-N |
References: | Chen, W.; et al. Organic Letters, 18, 1024 (2016).. |
Complexity: | 173 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.109944368 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.109944368 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 43.4Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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