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Isoamyl butyrate

CAT: 0013-GTR19231474Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19231474Size:1 g
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Description
Isoamyl butyrate
CAS Number
106-27-4
Product Name Alternative
Isoamyl butyrate, Isoamyl Butyrate
Purity
99.66% (May vary between batches)
Smiles
O=C (OCCC (C) C) CCC
Molecular Formula
C9H18O2
Molecular Weight
158.24
Storage Conditions
Pure form: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

Isoamyl butyrate

Isoamyl butyrate is the butanoate ester of isoamylol. It has a role as a metabolite. It is functionally related to an isoamylol.

CAS Number106-27-4
PubChem CID7795
IUPAC Name3-methylbutyl butanoate
Molecular FormulaC9H18O2
Molecular Weight158.24
XLogP2.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity108
SMILES
CCCC(=O)OCCC(C)C
InChI
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
InChIKey
PQLMXFQTAMDXIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoamyl butyrate
CAS: 106-27-4
CID: 7795
Formula: C9H18O2
MW: 158.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.24
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass158.130679813
Monoisotopic Mass158.130679813
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity108
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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HY-W015482Isoamyl butyrate
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