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2-Propylhexanoic Acid Ethyl Ester

CAT: 0572-TRC-P837110-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P837110-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
161011-36-5
Hazard Statement
No Data Available
Smiles
CCCCC(CCC)C(=O)OCC
Molecular Formula
C11 H22 O2
Molecular Weight
186.291
InChI
InChI=1S/C11H22O2/c1-4-7-9-10(8-5-2)11(12)13-6-3/h10H,4-9H2,1-3H3
Additionnal Information
IUPAC name: ethyl 2-propylhexanoate
Shipping Conditions
Room Temperature

Chemical Information

2-Propylhexanoic Acid Ethyl Ester
CAS Number161011-36-5
PubChem CID20320721
IUPAC Nameethyl 2-propylhexanoate
Molecular FormulaC11H22O2
Molecular Weight186.29
XLogP3.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count13
Formal Charge0
Complexity132
SMILES
CCCCC(CCC)C(=O)OCC
InChI
InChI=1S/C11H22O2/c1-4-7-9-10(8-5-2)11(12)13-6-3/h10H,4-9H2,1-3H3
InChIKey
LZLCNYLUGBHBQW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Propylhexanoic Acid Ethyl Ester
CAS: 161011-36-5
CID: 20320721
Formula: C11H22O2
MW: 186.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.29
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass186.161979940
Monoisotopic Mass186.161979940
Topological Polar Surface Area26.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity132
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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