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Dibutyl cyclohexane-1,2-dicarboxylate

CAT: 1266-JH399263Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH399263Size:1 Each
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CAS Number
62950-20-3
UN Code
UN 1759
Hazard Statement
Xi
Stability
Stable under normal temperatures and pressures.
Molecular Formula
C16H28O4
Molecular Weight
284.39
Product Name Synonym
Dibutyl hexahydrophthalate
Physical Properties
Yellow Powder
Hazardous Class
8
Safety Statements
26-39-45-36/37/39-27
Density
1.013g/cm3
Flash Point
168.4oC
RIDADR
UN 1759
Melting Point
135.5 °C (ethanol)

Chemical Information

Dibutyl cyclohexane-1,2-dicarboxylate
CAS Number62950-20-3
PubChem CID348850
IUPAC Namedibutyl cyclohexane-1,2-dicarboxylate
Molecular FormulaC16H28O4
Molecular Weight284.39
XLogP4
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count20
Formal Charge0
Complexity271
SMILES
CCCCOC(=O)C1CCCCC1C(=O)OCCCC
InChI
InChI=1S/C16H28O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
ANSWCYTXKAIJOK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dibutyl cyclohexane-1,2-dicarboxylate
CAS: 62950-20-3
CID: 348850
Formula: C16H28O4
MW: 284.39
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight284.39
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass284.19875937
Monoisotopic Mass284.19875937
Topological Polar Surface Area52.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity271
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes