3- (Acetyloxy) -2, 4- pentanedione - CAS 18632-38-7
Catalog: |
BB061249 |
Product Name: |
3- (Acetyloxy) -2, 4- pentanedione |
CAS: |
18632-38-7 |
Synonyms: |
1-acetyl-2-oxopropyl acetate; 2,4-dioxopentan-3-yl Acetate; 3-Acetoxy-2,4-pentanedione |
IUPAC Name: | 2,4-dioxopentan-3-yl acetate |
Molecular Weight: | 158.15 |
Molecular Formula: | C7H10O4 |
Canonical SMILES: | CC(=O)C(C(=O)C)OC(=O)C |
InChI: | InChI=1S/C7H10O4/c1-4(8)7(5(2)9)11-6(3)10/h7H,1-3H3 |
InChI Key: | VNHXHQHXCVTHJL-UHFFFAOYSA-N |
References: | Bhattacherjee, Abhishek, et al. Inter. J. of Bio. Macromol., 102, 1274-1285 (2017). |
Complexity: | 181 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 158.0579088 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 158.0579088 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 60.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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