1,3-Dimethylbutyl Butanoate - CAS 5332-88-7
Catalog: |
BB062991 |
Product Name: |
1,3-Dimethylbutyl Butanoate |
CAS: |
5332-88-7 |
Synonyms: |
1, 3- Dimethylbutyl ester butanoic acid; NSC 568 |
IUPAC Name: | 4-methylpentan-2-yl butanoate |
Description: | 1,3-Dimethylbutyl Butanoate is a volatile compound found in fruits such as bananas and strawberries. |
Molecular Weight: | 172.26 |
Molecular Formula: | C10H20O2 |
Canonical SMILES: | CCCC(=O)OC(C)CC(C)C |
InChI: | InChI=1S/C10H20O2/c1-5-6-10(11)12-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3 |
InChI Key: | YKIZNXWSYATKON-UHFFFAOYSA-N |
Solubility: | Chloroform (Slightly), Methanol (Slightly) |
Appearance: | Colourless to Pale Yellow Oil |
Storage: | 4°C, Inert atmosphere |
References: | Samykanno, K., et al. Sci. Hort., 164. 633-42 (2013); Alves, V.C.C., et al. Nat. Prod. J., 2, 55-60 (2012). |
Complexity: | 130 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.146329876 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.146329876 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 26.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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