CAS
97-01-6 Purity
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97-01-6 Purity
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3-(3,5-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester
CAS
97025-16-6
Catalog Number
ACM97025166
Category
Other Products
Molecular Weight
252.263140 [g/mol]
Molecular Formula
C13H16O5
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Specification
Synonyms
ZINC02575925, AC1MBY82, SureCN1528398, ethyl 3-(3,5-dimethoxyphenyl)-3-oxopropanoate, 3,5-dimethoxy-beta-oxo-benzenepropanoic acid ethyl ester, 3-(3,5-dimethoxyphenyl)-3-oxo-propionic acidethyl ester, 3-(3,5-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester, 3-(3,5-dimethoxy-phenyl)-3-oxo-propionic acidethyl ester, 3-(3,5-dimethoxyphenyl)-3-oxo-propionic acid ethyl ester, 97025-16-6
IUPAC Name
ethyl 3-(3,5-dimethoxyphenyl)-3-oxopropanoate
Canonical SMILES
CCOC(=O)CC(=O)C1=CC(=CC(=C1)OC)OC
InChI Key
RFAPZUBGJSLLKW-UHFFFAOYSA-N
Boiling Point
344.819ºC at 760 mmHg
Flash Point
170.292ºC
Density
1.136 g/cm³
Exact Mass
252.10000
H-Bond Acceptor
5
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula is C13H16O5.
How is the compound also known in the literature?
It is also known as ethyl 3-(3,5-dimethoxyphenyl)-3-oxopropanoate and 3-(3,5-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester.
When was the compound first created?
It was first created on July 19, 2005.
What is the molecular weight of the compound?
The molecular weight is 252.26 g/mol.
What is the InChI of the compound?
The InChI is InChI=1S/C13H16O5/c1-4-18-13(15)8-12(14)9-5-10(16-2)7-11(6-9)17-3/h5-7H,4,8H2,1-3H3.
How many hydrogen bond donors are there in the compound?
There are 0 hydrogen bond donors.
How many rotatable bonds are present in the compound?
There are 7 rotatable bonds.
What is the exact mass of the compound?
The exact mass is 252.09977361 g/mol.
Is the compound canonicalized?
Yes, the compound is canonicalized.
How many covalently-bonded units are present in the compound?
There is 1 covalently-bonded unit.
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