CAS
96846-72-9 Purity
96%
96846-72-9 Purity
96%
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1,1,5-Trimethylheptyl butyrate
CAS
96846-75-2
Catalog Number
ACM96846752
Category
Other Products
Molecular Weight
228.370920 [g/mol]
Molecular Formula
C14H28O2
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Specification
Synonyms
1,1,5-Trimethylheptyl butyrate, 96846-75-2, EINECS 306-311-0, AC1MIGWW, CTK5H8983, 2,6-dimethyloctan-2-yl butanoate, AG-H-96163
IUPAC Name
2,6-dimethyloctan-2-yl butanoate
Canonical SMILES
CCCC(=O)OC(C)(C)CCCC(C)CC
InChI Key
XXNUYFMLMIVIND-UHFFFAOYSA-N
Boiling Point
246.7ºC at 760mmHg
Flash Point
106.2ºC
Density
0.866g/cm³
EC Number
306-311-0
Exact Mass
228.20900
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of 1,1,5-Trimethylheptyl butyrate?
The molecular formula of 1,1,5-Trimethylheptyl butyrate is C14H28O2.
What is the molecular weight of 1,1,5-Trimethylheptyl butyrate?
The molecular weight of 1,1,5-Trimethylheptyl butyrate is 228.37 g/mol.
What is the IUPAC name of 1,1,5-Trimethylheptyl butyrate?
The IUPAC name of 1,1,5-Trimethylheptyl butyrate is 2,6-dimethyloctan-2-yl butanoate.
What is the InChI of 1,1,5-Trimethylheptyl butyrate?
The InChI of 1,1,5-Trimethylheptyl butyrate is InChI=1S/C14H28O2/c1-6-9-13(15)16-14(4,5)11-8-10-12(3)7-2/h12H,6-11H2,1-5H3.
What is the InChIKey of 1,1,5-Trimethylheptyl butyrate?
The InChIKey of 1,1,5-Trimethylheptyl butyrate is XXNUYFMLMIVIND-UHFFFAOYSA-N.
How many hydrogen bond donor counts does 1,1,5-Trimethylheptyl butyrate have?
1,1,5-Trimethylheptyl butyrate has 0 hydrogen bond donor counts.
What is the XLogP3-AA of 1,1,5-Trimethylheptyl butyrate?
The XLogP3-AA of 1,1,5-Trimethylheptyl butyrate is 4.7.
How many rotatable bond counts does 1,1,5-Trimethylheptyl butyrate have?
1,1,5-Trimethylheptyl butyrate has 9 rotatable bond counts.
What is the topological polar surface area of 1,1,5-Trimethylheptyl butyrate?
The topological polar surface area of 1,1,5-Trimethylheptyl butyrate is 26.3 Ų.
Is 1,1,5-Trimethylheptyl butyrate canonicalized?
Yes, 1,1,5-Trimethylheptyl butyrate is canonicalized.
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