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Isobutyl acetate

CAT: 0063-89967020-1ltSize: 1 LDry Ice: NoHazardous: No
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CAS Number
110-19-0
Molecular Formula
CH3COOCH2CH (CH3) 2
Molecular Weight
116.16
Formulation
CH3COOCH2CH (CH3) 2

Chemical Information

Isobutyl Acetate

Isobutyl acetate is the acetate ester of isobutanol. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to an isobutanol.

CAS Number110-19-0
PubChem CID8038
IUPAC Name2-methylpropyl acetate
Molecular FormulaC6H12O2
Molecular Weight116.16
XLogP1.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity76
SMILES
CC(C)COC(=O)C
InChI
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChIKey
GJRQTCIYDGXPES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isobutyl Acetate
CAS: 110-19-0
CID: 8038
Formula: C6H12O2
MW: 116.16
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.16
XLogP31.8
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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