CAS
96846-64-9 Purity
96%
96846-64-9 Purity
96%
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1,1-Dimethyl-5-methyleneheptyl butyrate
CAS
96846-67-2
Catalog Number
ACM96846672
Category
Other Products
Molecular Weight
226.35504
Molecular Formula
C14H26O2
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Specification
Synonyms
1,1-Dimethyl-5-methyleneheptyl butyrate, 96846-67-2, CTK3I8655, EINECS 306-303-7, AG-H-96156
IUPAC Name
(2-methyl-6-methylideneoctan-2-yl) butanoate
Canonical SMILES
CCCC(=O)OC(C)(C)CCCC(=C)CC
InChI Key
PGZPJUINMYJERW-UHFFFAOYSA-N
Boiling Point
287.9ºC at 760mmHg
Flash Point
88.4ºC
Density
0.877g/cm³
EC Number
306-303-7
Exact Mass
226.19300
H-Bond Acceptor
2
H-Bond Donor
0
What is the IUPAC name of 1,1-Dimethyl-5-methyleneheptyl butyrate?
The IUPAC name is (2-methyl-6-methylideneoctan-2-yl) butanoate.
What is the molecular formula of 1,1-Dimethyl-5-methyleneheptyl butyrate?
The molecular formula is C14H26O2.
What is the molecular weight of 1,1-Dimethyl-5-methyleneheptyl butyrate?
The molecular weight is 226.35 g/mol.
What is the Canonical SMILES representation of 1,1-Dimethyl-5-methyleneheptyl butyrate?
The Canonical SMILES representation is CCCC(=O)OC(C)(C)CCCC(=C)CC.
How many hydrogen bond acceptors does 1,1-Dimethyl-5-methyleneheptyl butyrate have?
It has 2 hydrogen bond acceptors.
What is the XLogP3-AA value of 1,1-Dimethyl-5-methyleneheptyl butyrate?
The XLogP3-AA value is 4.4.
What is the topological polar surface area of 1,1-Dimethyl-5-methyleneheptyl butyrate?
The topological polar surface area is 26.3 Ų.
How many rotatable bonds does 1,1-Dimethyl-5-methyleneheptyl butyrate have?
It has 9 rotatable bonds.
Is 1,1-Dimethyl-5-methyleneheptyl butyrate considered to be canonicalized?
Yes, the compound is canonicalized.
What is the CAS number of 1,1-Dimethyl-5-methyleneheptyl butyrate?
The CAS number is 96846-67-2.
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96846-71-8 Purity
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96846-71-8 Purity
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