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2,5-Dibutoxyterephthalaldehyde

CAT: 0127-OR1010096-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1010096-01Size:100 mg
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CAS Number
564456-59-3
MDL Number
MFCD22374550
Purity
98%
Smiles
O=CC1=CC(OCCCC)=C(C=O)C=C1OCCCC

Chemical Information

2,5-Dibutoxyterephthalaldehyde
CAS Number564456-59-3
PubChem CID11357915
IUPAC Name2,5-dibutoxyterephthalaldehyde
Molecular FormulaC16H22O4
Molecular Weight278.34
XLogP3.3
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count20
Formal Charge0
Complexity252
SMILES
CCCCOC1=CC(=C(C=C1C=O)OCCCC)C=O
InChI
InChI=1S/C16H22O4/c1-3-5-7-19-15-9-14(12-18)16(10-13(15)11-17)20-8-6-4-2/h9-12H,3-8H2,1-2H3
InChIKey
YVTRGUBFSLFACU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dibutoxyterephthalaldehyde
CAS: 564456-59-3
CID: 11357915
Formula: C16H22O4
MW: 278.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.34
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass278.15180918
Monoisotopic Mass278.15180918
Topological Polar Surface Area52.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity252
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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