93859-42-8 Purity
96%
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Specification
The molecular formula of Isooctyl octanoate is C16H32O2.
The molecular weight of Isooctyl octanoate is 256.42 g/mol.
The IUPAC name of Isooctyl octanoate is 6-methylheptyl octanoate.
The canonical SMILES representation of Isooctyl octanoate is CCCCCCCC(=O)OCCCCCC(C)C.
The InChIKey of Isooctyl octanoate is PIIBZLCEASDIIV-UHFFFAOYSA-N.
The XLogP3-AA value of Isooctyl octanoate is 6.2.
Isooctyl octanoate has 2 hydrogen bond acceptors.
Isooctyl octanoate has 13 rotatable bond counts.
The topological polar surface area of Isooctyl octanoate is 26.3 Ų.
Yes, the compound is canonicalized.