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Isoamyl isobutyrate

CAT: 0013-GTR19255175-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255175-01Size:500 mg
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Description
Isoamyl isobutyrate is an ester compound widely used in biochemical experiments and drug synthesis research.
CAS Number
2050-01-3
Purity
98.39% (May vary between batches)
Smiles
O=C (OCCC (C) C) C (C) C
Molecular Formula
C9H18O2
Molecular Weight
158.24
Storage Conditions
Powder: -20°C for 3 years | In solvent: -80°C for 1 year
Notes
For research use only.

Chemical Information

Isoamyl isobutyrate

Isoamyl isobutyrate is a fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid. It has a role as a metabolite. It is functionally related to an isoamylol and an isobutyric acid.

CAS Number2050-01-3
PubChem CID519786
IUPAC Name3-methylbutyl 2-methylpropanoate
Molecular FormulaC9H18O2
Molecular Weight158.24
XLogP2.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity117
SMILES
CC(C)CCOC(=O)C(C)C
InChI
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
VFTGLSWXJMRZNB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoamyl isobutyrate
CAS: 2050-01-3
CID: 519786
Formula: C9H18O2
MW: 158.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.24
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass158.130679813
Monoisotopic Mass158.130679813
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity117
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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