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3- (Cyclobutylmethyl) benzaldehyde

CAT: 0926-SAD55171-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-SAD55171-01Size:50 mg
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CAS Number
1892551-71-1
MDL Number
MFCD30535621
Smiles
C1CC (C1) CC2=CC (=CC=C2) C=O
Molecular Formula
C12H14O
Molecular Weight
174.24 g/mol
Controlled
No

Chemical Information

3-(Cyclobutylmethyl)benzaldehyde
CAS Number1892551-71-1
PubChem CID115014312
IUPAC Name3-(cyclobutylmethyl)benzaldehyde
Molecular FormulaC12H14O
Molecular Weight174.24
XLogP3.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity172
SMILES
C1CC(C1)CC2=CC(=CC=C2)C=O
InChI
InChI=1S/C12H14O/c13-9-12-6-2-5-11(8-12)7-10-3-1-4-10/h2,5-6,8-10H,1,3-4,7H2
InChIKey
IQIDMSPWOJQROV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Cyclobutylmethyl)benzaldehyde
CAS: 1892551-71-1
CID: 115014312
Formula: C12H14O
MW: 174.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.24
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass174.104465066
Monoisotopic Mass174.104465066
Topological Polar Surface Area17.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity172
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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