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2,5-Diethylterephthalaldehyde

CAT: 0127-OR1051247-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1051247-01Size:100 mg
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CAS Number
222159-15-1
Purity
95%
Smiles
O=CC1=CC(CC)=C(C=O)C=C1CC

Chemical Information

2,5-Diethylterephthalaldehyde
CAS Number222159-15-1
PubChem CID87483715
IUPAC Name2,5-diethylterephthalaldehyde
Molecular FormulaC12H14O2
Molecular Weight190.24
XLogP2.4
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity178
SMILES
CCC1=CC(=C(C=C1C=O)CC)C=O
InChI
InChI=1S/C12H14O2/c1-3-9-5-12(8-14)10(4-2)6-11(9)7-13/h5-8H,3-4H2,1-2H3
InChIKey
BNQMVSLUFMBQEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Diethylterephthalaldehyde
CAS: 222159-15-1
CID: 87483715
Formula: C12H14O2
MW: 190.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight190.24
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass190.099379685
Monoisotopic Mass190.099379685
Topological Polar Surface Area34.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity178
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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