CAS
898792-79-5 Purity
96%
898792-79-5 Purity
96%
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Ethyl 6-(2,5-dimethylphenyl)-6-oxohexanoate
CAS
898792-82-0
Catalog Number
ACM898792820
Category
Other Products
Molecular Weight
262.34
Molecular Formula
C16H22O3
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Specification
Synonyms
ETHYL 6-(2,5-DIMETHYLPHENYL)-6-OXOHEXANOATE
IUPAC Name
ethyl 6-(2,5-dimethylphenyl)-6-oxohexanoate
SMILES
CCOC(=O)CCCCC(=O)C1=C(C=CC(=C1)C)C
InChI Key
SYRSVRIKVLLBBX-UHFFFAOYSA-N
Boiling Point
375.3ºC at 760 mmHg
Flash Point
163.1ºC
Density
1.024g/cm³
Exact Mass
262.15700
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of the compound with PubChem CID 24727294?
The molecular formula is C16H22O3.
What is the IUPAC name of the compound?
The IUPAC name is ethyl 6-(2,5-dimethylphenyl)-6-oxohexanoate.
What is the molecular weight of the compound?
The molecular weight is 262.34 g/mol.
What is the InChI of the compound?
The InChI is InChI=1S/C16H22O3/c1-4-19-16(18)8-6-5-7-15(17)14-11-12(2)9-10-13(14)3/h9-11H,4-8H2,1-3H3.
What is the InChIKey of the compound?
The InChIKey is SYRSVRIKVLLBBX-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is CCOC(=O)CCCCC(=O)C1=C(C=CC(=C1)C)C.
What is the CAS number of the compound?
The CAS number is 898792-82-0.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 3.2.
How many hydrogen bond acceptors are present in the compound?
There are 3 hydrogen bond acceptors in the compound.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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