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Methyl isobutyrate

CAT: 0127-OR323296Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
547-63-7
MDL Number
MFCD00008914
Purity
=95%
Smiles
COC(=O)C(C)C

Chemical Information

Methyl isobutyrate

Methyl isobutyrate is the fatty acid methyl ester of isobutyric acid. It has a role as a metabolite. It is functionally related to an isobutyric acid.

CAS Number547-63-7
PubChem CID11039
IUPAC Namemethyl 2-methylpropanoate
Molecular FormulaC5H10O2
Molecular Weight102.13
XLogP1.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity66
SMILES
CC(C)C(=O)OC
InChI
InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
InChIKey
BHIWKHZACMWKOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl isobutyrate
CAS: 547-63-7
CID: 11039
Formula: C5H10O2
MW: 102.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight102.13
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass102.068079557
Monoisotopic Mass102.068079557
Topological Polar Surface Area26.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity66.5
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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CatalogName
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