CAS
97467-66-8 Purity
96%
97467-66-8 Purity
96%
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2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate)
CAS
97467-72-6
Catalog Number
ACM97467726
Category
Other Products
Molecular Weight
372.5393
Molecular Formula
C21H40O5
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Specification
Synonyms
EINECS 306-921-7, 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate), 97467-72-6
IUPAC Name
[2-hydroxy-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate
Canonical SMILES
CC(CC(=O)OCC(COC(=O)CC(C)CC(C)(C)C)O)CC(C)(C)C
InChI Key
CWNHMBDYDBMCOC-UHFFFAOYSA-N
Boiling Point
442.4ºC at 760 mmHg
Flash Point
136.7ºC
Density
0.978g/cm³
EC Number
306-921-7
Exact Mass
372.28800
H-Bond Acceptor
5
H-Bond Donor
1
What is the molecular formula of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate)?
The molecular formula is C21H40O5.
When was 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate first created in PubChem?
It was first created on August 20, 2009.
What is the IUPAC Name of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?
The IUPAC Name is [2-hydroxy-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate.
What is the Canonical SMILES representation of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?
The Canonical SMILES is CC(CC(=O)OCC(COC(=O)CC(C)CC(C)(C)C)O)CC(C)(C)C.
How many hydrogen bond donor counts does 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate have?
It has 1 hydrogen bond donor count.
What is the XLogP3-AA value of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?
The XLogP3-AA value is 5.4.
What is the formal charge of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?
The formal charge is 0.
How many rotatable bond counts does 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate have?
It has 14 rotatable bond counts.
What is the topological polar surface area of 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate?
The topological polar surface area is 72.8 Ų.
Is 2-Hydroxypropane-1,3-diyl bis(3,5,5-trimethylhexanoate a canonicalized compound?
Yes, it is a canonicalized compound in PubChem.
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