CAS
94201-57-7 Purity
96%
94201-57-7 Purity
96%
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Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate
CAS
94201-68-0
Catalog Number
ACM94201680
Category
Other Products
Molecular Weight
278.4296
Molecular Formula
C18H30O2
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Specification
Synonyms
EINECS 303-656-9, Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate, 94201-68-0
IUPAC Name
2-methylpropyl 2,8,8-trimethyl-1,3,4,5,6,7-hexahydronaphthalene-2-carboxylate
Canonical SMILES
CC(C)COC(=O)C1(CCC2=C(C1)C(CCC2)(C)C)C
InChI Key
QWLXSPZLVCBDHM-UHFFFAOYSA-N
Boiling Point
342.9ºC at 760mmHg
Flash Point
154.6ºC
Density
0.97g/cm³
EC Number
303-656-9
Exact Mass
278.22500
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate?
The molecular formula is C18H30O2.
When was the compound created and last modified?
The compound was created on July 11, 2007, and last modified on December 30, 2023.
What is the IUPAC name of Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate?
The IUPAC name is 2-methylpropyl 2,8,8-trimethyl-1,3,4,5,6,7-hexahydronaphthalene-2-carboxylate.
What is the InChIKey of the compound?
The InChIKey is QWLXSPZLVCBDHM-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is CC(C)COC(=O)C1(CCC2=C(C1)C(CCC2)(C)C).
What is the CAS number of the compound?
The CAS number is 94201-68-0.
What is the molecular weight of Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate?
The molecular weight is 278.4 g/mol.
How many hydrogen bond acceptors does the compound have?
The compound has 2 hydrogen bond acceptors.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 4.6.
Is Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate considered to be a canonicalized compound?
Yes, the compound is considered to be canonicalized.
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