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3,5-Diisopropylcatechol

CAT: 0024-sc-232111CSize: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-232111CSize:5 g
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CAS Number
2138-49-0

Chemical Information

3,5-Diisopropylpyrocatechol
CAS Number2138-49-0
PubChem CID75058
IUPAC Name3,5-di(propan-2-yl)benzene-1,2-diol
Molecular FormulaC12H18O2
Molecular Weight194.27
XLogP3.5
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity177
SMILES
CC(C)C1=CC(=C(C(=C1)O)O)C(C)C
InChI
InChI=1S/C12H18O2/c1-7(2)9-5-10(8(3)4)12(14)11(13)6-9/h5-8,13-14H,1-4H3
InChIKey
VMYLKGAEBQHVPE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Diisopropylpyrocatechol
CAS: 2138-49-0
CID: 75058
Formula: C12H18O2
MW: 194.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.27
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass194.130679813
Monoisotopic Mass194.130679813
Topological Polar Surface Area40.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity177
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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