CAS
94031-14-8 Purity
96%
94031-14-8 Purity
96%
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Bis-(3,5,5-trimethylhexyl)hydrogen benzene-1,2,4-tricarboxylate
CAS
94031-19-3
Catalog Number
ACM94031193
Category
Other Products
Molecular Weight
462.618780 [g/mol]
Molecular Formula
C27H42O6
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Specification
Synonyms
EINECS 301-724-2, Bis(3,5,5-trimethylhexyl) hydrogen benzene-1,2,4-tricarboxylate, 94031-19-3
IUPAC Name
2,4-bis(3,5,5-trimethylhexoxycarbonyl)benzoic acid
Canonical SMILES
CC(CCOC(=O)C1=CC(=C(C=C1)C(=O)O)C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChI Key
UVCOMTGXTJUYFT-UHFFFAOYSA-N
EC Number
301-724-2
H-Bond Acceptor
6
H-Bond Donor
1
What is the molecular formula of Bis-(3,5,5-trimethylhexyl)hydrogen benzene-1,2,4-tricarboxylate?
The molecular formula is C27H42O6.
When was this compound first created?
This compound was first created on August 20, 2009.
What is the molecular weight of Bis-(3,5,5-trimethylhexyl)hydrogen benzene-1,2,4-tricarboxylate?
The molecular weight is 462.6 g/mol.
What is the IUPAC name of this compound?
The IUPAC name is 2,4-bis(3,5,5-trimethylhexoxycarbonyl)benzoic acid.
What is the InChIKey of this compound?
The InChIKey is UVCOMTGXTJUYFT-UHFFFAOYSA-N.
What is the Canonical SMILES of Bis-(3,5,5-trimethylhexyl)hydrogen benzene-1,2,4-tricarboxylate?
The Canonical SMILES is CC(CCOC(=O)C1=CC(=C(C=C1)C(=O)O)C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the XLogP3-AA value of this compound?
The XLogP3-AA value is 8.
How many hydrogen bond donor counts are there in this compound?
There is 1 hydrogen bond donor count.
What is the topological polar surface area of this compound?
The topological polar surface area is 89.9 Ų.
Is Bis-(3,5,5-trimethylhexyl)hydrogen benzene-1,2,4-tricarboxylate considered a canonicalized compound?
Yes, the compound is canonicalized.
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