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Ethyl Isobutyrate

CAT: 0572-TRC-E921305-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-E921305-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
97-62-1
Hazard Statement
Highly flammable liquid and vapour; UN number: UN2385; Packing Group: II
Purity
>95% (GC)
Smiles
CCOC(=O)C(C)C
Molecular Formula
C6 H12 O2
Molecular Weight
116.16
InChI
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
Additionnal Information
IUPAC name: ethyl 2-methylpropanoate
Shipping Conditions
Ice Packs
Storage Conditions
+4°C

Chemical Information

Ethyl isobutyrate

Ethyl isobutyrate is a fatty acid ethyl ester obtained by the formal condensation of isobutyric acid with ethanol. It has a role as a plant metabolite. It is functionally related to an isobutyric acid.

CAS Number97-62-1
PubChem CID7342
IUPAC Nameethyl 2-methylpropanoate
Molecular FormulaC6H12O2
Molecular Weight116.16
XLogP1.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity76
SMILES
CCOC(=O)C(C)C
InChI
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
InChIKey
WDAXFOBOLVPGLV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl isobutyrate
CAS: 97-62-1
CID: 7342
Formula: C6H12O2
MW: 116.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.16
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass116.083729621
Monoisotopic Mass116.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity76.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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