CAS
93859-42-8 Purity
96%
93859-42-8 Purity
96%
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Isooctyl octanoate
CAS
93859-50-8
Catalog Number
ACM93859508
Category
Other Products
Molecular Weight
256.424080 [g/mol]
Molecular Formula
C16H32O2
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Specification
Synonyms
Isooctyl octanoate, EINECS 299-388-4, 93859-50-8
IUPAC Name
6-methylheptyl octanoate
SMILES
CCCCCCCC(=O)OCCCCCC(C)C
InChI Key
PIIBZLCEASDIIV-UHFFFAOYSA-N
EC Number
299-388-4
Exact Mass
256.24000
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of Isooctyl octanoate?
The molecular formula of Isooctyl octanoate is C16H32O2.
What is the molecular weight of Isooctyl octanoate?
The molecular weight of Isooctyl octanoate is 256.42 g/mol.
What is the IUPAC name of Isooctyl octanoate?
The IUPAC name of Isooctyl octanoate is 6-methylheptyl octanoate.
What is the canonical SMILES representation of Isooctyl octanoate?
The canonical SMILES representation of Isooctyl octanoate is CCCCCCCC(=O)OCCCCCC(C)C.
What is the InChIKey of Isooctyl octanoate?
The InChIKey of Isooctyl octanoate is PIIBZLCEASDIIV-UHFFFAOYSA-N.
What is the XLogP3-AA value of Isooctyl octanoate?
The XLogP3-AA value of Isooctyl octanoate is 6.2.
How many hydrogen bond acceptors does Isooctyl octanoate have?
Isooctyl octanoate has 2 hydrogen bond acceptors.
How many rotatable bond counts does Isooctyl octanoate have?
Isooctyl octanoate has 13 rotatable bond counts.
What is the topological polar surface area of Isooctyl octanoate?
The topological polar surface area of Isooctyl octanoate is 26.3 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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