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Ethyl 2-methylbutyrate

CAT: 0127-OR937113Size: 100 gDry Ice: NoHazardous: No
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CAT#:0127-OR937113Size:100 g
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CAS Number
7452-79-1
MDL Number
MFCD00012217
Purity
95%
Smiles
CCOC(=O)C(C)CC

Chemical Information

Ethyl 2-methylbutyrate

Ethyl 2-methylbutyrate is a fatty acid ethyl ester obtained by the formal condensation of 2-methylbutyric acid with ethanol. It is a constituent of the aroma of wines, strawberries, blueberries, and apples. It has a role as a flavouring agent, a fragrance, a plant metabolite and a human metabolite. It is a volatile organic compound and a fatty acid ethyl ester. It is functionally related to an ethanol and a 2-methylbutyric acid.

CAS Number7452-79-1
PubChem CID24020
IUPAC Nameethyl 2-methylbutanoate
Molecular FormulaC7H14O2
Molecular Weight130.18
XLogP1.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity88
SMILES
CCC(C)C(=O)OCC
InChI
InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
InChIKey
HCRBXQFHJMCTLF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-methylbutyrate
CAS: 7452-79-1
CID: 24020
Formula: C7H14O2
MW: 130.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight130.18
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass130.099379685
Monoisotopic Mass130.099379685
Topological Polar Surface Area26.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity88.9
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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