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2-Propyl-propyl Ester Hexanoic Acid

CAT: 0572-TRC-P358050-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P358050-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
82684-84-2
Hazard Statement
No Data Available
Smiles
CCCCC(CCC)C(=O)OCCC
Molecular Formula
C12 H24 O2
Molecular Weight
200.318
InChI
InChI=1S/C12H24O2/c1-4-7-9-11(8-5-2)12(13)14-10-6-3/h11H,4-10H2,1-3H3
Additionnal Information
IUPAC name: propyl 2-propylhexanoate
Shipping Conditions
Room Temperature

Chemical Information

Propyl 2-propylhexanoate
CAS Number82684-84-2
PubChem CID22012767
IUPAC Namepropyl 2-propylhexanoate
Molecular FormulaC12H24O2
Molecular Weight200.32
XLogP4.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count14
Formal Charge0
Complexity143
SMILES
CCCCC(CCC)C(=O)OCCC
InChI
InChI=1S/C12H24O2/c1-4-7-9-11(8-5-2)12(13)14-10-6-3/h11H,4-10H2,1-3H3
InChIKey
NTCHIPBIKTVTRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propyl 2-propylhexanoate
CAS: 82684-84-2
CID: 22012767
Formula: C12H24O2
MW: 200.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.32
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass200.177630004
Monoisotopic Mass200.177630004
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity143
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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