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2,6-Bis (dodecyloxy) benzaldehyde

CAT: 0127-OR91760-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR91760-01Size:100 mg
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CAS Number
1198467-57-0
MDL Number
MFCD25372091
Purity
97%
Smiles
CCCCCCCCCCCCOC1=C(C=O)C(=CC=C1)OCCCCCCCCCCCC

Chemical Information

2,6-Bis(dodecyloxy)benzaldehyde
CAS Number1198467-57-0
PubChem CID75201262
IUPAC Name2,6-didodecoxybenzaldehyde
Molecular FormulaC31H54O3
Molecular Weight474.8
XLogP12.5
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count25
Heavy Atom Count34
Formal Charge0
Complexity391
SMILES
CCCCCCCCCCCCOC1=C(C(=CC=C1)OCCCCCCCCCCCC)C=O
InChI
InChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-21-26-33-30-24-23-25-31(29(30)28-32)34-27-22-20-18-16-14-12-10-8-6-4-2/h23-25,28H,3-22,26-27H2,1-2H3
InChIKey
QPAKGKFSBBAHMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,6-Bis(dodecyloxy)benzaldehyde
CAS: 1198467-57-0
CID: 75201262
Formula: C31H54O3
MW: 474.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.8
XLogP312.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count25
Exact Mass474.40729558
Monoisotopic Mass474.40729558
Topological Polar Surface Area35.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity391
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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