CAS
968-46-7 Purity
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968-46-7 Purity
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1,1,5-Trimethylheptyl valerate
CAS
96846-73-0
Catalog Number
ACM96846730
Category
Other Products
Molecular Weight
242.397500 [g/mol]
Molecular Formula
C15H30O2
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Specification
Synonyms
1,1,5-Trimethylheptyl valerate, EINECS 306-308-4, CID3024705, 96846-73-0
IUPAC Name
2,6-dimethyloctan-2-yl pentanoate
Canonical SMILES
CCCCC(=O)OC(C)(C)CCCC(C)CC
InChI Key
KAEMAFWFBDAUAP-UHFFFAOYSA-N
Boiling Point
263.3ºC at 760mmHg
Flash Point
117.1ºC
Density
0.865g/cm³
EC Number
306-308-4
Exact Mass
242.22500
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of 1,1,5-Trimethylheptyl valerate?
The molecular formula of 1,1,5-Trimethylheptyl valerate is C15H30O2.
When was 1,1,5-Trimethylheptyl valerate created?
1,1,5-Trimethylheptyl valerate was created on August 8, 2005.
What is the IUPAC name of 1,1,5-Trimethylheptyl valerate?
The IUPAC name of 1,1,5-Trimethylheptyl valerate is 2,6-dimethyloctan-2-yl pentanoate.
What is the InChIKey of 1,1,5-Trimethylheptyl valerate?
The InChIKey of 1,1,5-Trimethylheptyl valerate is KAEMAFWFBDAUAP-UHFFFAOYSA-N.
How many hydrogen bond donor count does 1,1,5-Trimethylheptyl valerate have?
1,1,5-Trimethylheptyl valerate has 0 hydrogen bond donor count.
What is the topological polar surface area of 1,1,5-Trimethylheptyl valerate?
The topological polar surface area of 1,1,5-Trimethylheptyl valerate is 26.3 Ų.
How many rotatable bond count does 1,1,5-Trimethylheptyl valerate have?
1,1,5-Trimethylheptyl valerate has 10 rotatable bond count.
What is the XLogP3-AA value of 1,1,5-Trimethylheptyl valerate?
The XLogP3-AA value of 1,1,5-Trimethylheptyl valerate is 5.2.
How many defined atom stereocenter count does 1,1,5-Trimethylheptyl valerate have?
1,1,5-Trimethylheptyl valerate has 0 defined atom stereocenter count.
Is 1,1,5-Trimethylheptyl valerate considered canonicalized?
Yes, 1,1,5-Trimethylheptyl valerate is considered canonicalized.
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96846-71-8 Purity
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96846-71-8 Purity
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