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Ethyl 2-Hexylacetoacetate

CAT: 0024-sc-487820Size: 25 mLDry Ice: NoHazardous: No
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CAT#:0024-sc-487820Size:25 mL
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CAS Number
29214-60-6

Chemical Information

Ethyl 2-acetyloctanoate
CAS Number29214-60-6
PubChem CID121790
IUPAC Nameethyl 2-acetyloctanoate
Molecular FormulaC12H22O3
Molecular Weight214.30
XLogP3.4
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count15
Formal Charge0
Complexity199
SMILES
CCCCCCC(C(=O)C)C(=O)OCC
InChI
InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3
InChIKey
BRGRZPQESQKATK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-acetyloctanoate
CAS: 29214-60-6
CID: 121790
Formula: C12H22O3
MW: 214.30
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight214.30
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass214.15689456
Monoisotopic Mass214.15689456
Topological Polar Surface Area43.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity199
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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