CAS
96507-81-2 Purity
96%
96507-81-2 Purity
96%
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Isooctyl nonyl phthalate
CAS
96507-85-6
Catalog Number
ACM96507856
Category
Other Products
Molecular Weight
404.5827
Molecular Formula
C25H40O4
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Specification
Synonyms
Isooctyl nonyl phthalate, EINECS 306-164-2, 96507-85-6
IUPAC Name
2-O-(6-methylheptyl) 1-O-nonyl benzene-1,2-dicarboxylate
Canonical SMILES
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
InChI Key
VXRCCQHRKSLUGE-UHFFFAOYSA-N
EC Number
306-164-2
Exact Mass
404.29300
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of Isooctyl nonyl phthalate?
The molecular formula is C25H40O4.
When was Isooctyl nonyl phthalate created and last modified?
It was created on August 20, 2009, and last modified on December 30, 2023.
What is the IUPAC name of Isooctyl nonyl phthalate?
The IUPAC name is 2-O-(6-methylheptyl) 1-O-nonyl benzene-1,2-dicarboxylate.
What is the InChI of Isooctyl nonyl phthalate?
The InChI is InChI=1S/C25H40O4/c1-4-5-6-7-8-9-14-19-28-24(26)22-17-12-13-18-23(22)25(27)29-20-15-10-11-16-21(2)3/h12-13,17-18,21H,4-11,14-16,19-20H2,1-3H3.
What is the InChIKey of Isooctyl nonyl phthalate?
The InChIKey is VXRCCQHRKSLUGE-UHFFFAOYSA-N.
What is the Canonical SMILES of Isooctyl nonyl phthalate?
The Canonical SMILES is CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C.
What is the XLogP3 value of Isooctyl nonyl phthalate?
The XLogP3 value is 9.3.
How many hydrogen bond acceptor counts does Isooctyl nonyl phthalate have?
It has 4 hydrogen bond acceptor counts.
What is the topological polar surface area of Isooctyl nonyl phthalate?
The topological polar surface area is 52.6 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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