CAS
903550-12-9 Purity
96%
903550-12-9 Purity
96%
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3-Cyano-3-ethyl-5-methylhexanoic acid ethyl ester
CAS
90355-26-3
Catalog Number
ACM90355263
Category
Other Products
Molecular Weight
211.30064
Molecular Formula
C12H21NO2
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Specification
Synonyms
3-CYANO-3-ETHYL-5-METHYLHEXANOIC ACID ETHYL ESTER
IUPAC Name
ethyl 3-cyano-3-ethyl-5-methylhexanoate
Canonical SMILES
CCC(CC(C)C)(CC(=O)OCC)C#N
InChI Key
UBWWPLQZQRSBFZ-UHFFFAOYSA-N
Boiling Point
293.1ºC at 760 mmHg
Flash Point
134.7ºC
Density
0.952g/cm³
Exact Mass
211.15700
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C12H21NO2.
What is the IUPAC name of the compound?
The IUPAC name of the compound is ethyl 3-cyano-3-ethyl-5-methylhexanoate.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C12H21NO2/c1-5-12(9-13,7-10(3)4)8-11(14)15-6-2/h10H,5-8H2,1-4H3.
What is the InChIKey of the compound?
The InChIKey of the compound is UBWWPLQZQRSBFZ-UHFFFAOYSA-N.
What is the molecular weight of the compound?
The molecular weight of the compound is 211.30 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 2.5.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor count.
How many rotatable bond counts does the compound have?
The compound has 7 rotatable bond counts.
What is the exact mass of the compound?
The exact mass of the compound is 211.157228913 g/mol.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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