CAS
96687-24-0 Purity
96%
96687-24-0 Purity
96%
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2,2-Bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl dioctanoate
CAS
96692-62-5
Catalog Number
ACM96692625
Category
Other Products
Molecular Weight
564.795220 [g/mol]
Molecular Formula
C27H48O8S2
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Specification
Synonyms
96692-62-5, 2,2-BIS[(3-MERCAPTO-1-OXOPROPOXY)METHYL]-1,3-PROPANEDIYL DIOCTANOATE, 2,2-Bis((3-mercapto-1-oxopropoxy)methyl)-1,3-propanediyl dioctanoate, CTK5H8861, EINECS 306-281-9, AG-H-95837, Octanoic acid, 2,2-bis((3-mercapto-1-oxopropoxy)methyl)-1,3-propanediyl ester
IUPAC Name
[2-(octanoyloxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] octanoate
Canonical SMILES
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCS)COC(=O)CCS
InChI Key
CSHJDPGSPSZKHR-UHFFFAOYSA-N
Boiling Point
629.5ºC at 760 mmHg
Flash Point
473.2ºC
Density
1.093g/cm³
EC Number
306-281-9
Exact Mass
564.27900
H-Bond Acceptor
10
H-Bond Donor
2
What is the molecular formula of 2,2-Bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl dioctanoate?
The molecular formula is C27H48O8S2.
When was the compound first created?
It was first created on October 30, 2011.
What is the molecular weight of 2,2-Bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl dioctanoate?
The molecular weight is 564.8 g/mol.
What is the InChIKey of the compound?
The InChIKey is CSHJDPGSPSZKHR-UHFFFAOYSA-N.
How many hydrogen bond donor counts are there in the compound?
There are 2 hydrogen bond donor counts.
What is the exact mass of the compound?
The exact mass is 564.27906083 g/mol.
How many rotatable bond counts are in 2,2-Bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl dioctanoate?
There are 28 rotatable bond counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 107 Ų.
How many defined atom stereocenter counts are there in the compound?
There are 0 defined atom stereocenter counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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