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Isobutyl 2-ethylhexanoate

CAT: 0931-T84112-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T84112-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7434-89-1
Target
Others
Related Pathways
Others
Bioactivity
Isobutyl 2-ethylhexanoate (2-methylpropyl 2-ethylhexanoate) is an industrial flavor.
Smiles
CCCCC(CC)C(=O)OCC(C)C
Molecular Formula
C12H24O2
Molecular Weight
200.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hexanoic acid, 2-ethyl-, 2-methylpropyl ester
CAS Number7434-89-1
PubChem CID110999
IUPAC Name2-methylpropyl 2-ethylhexanoate
Molecular FormulaC12H24O2
Molecular Weight200.32
XLogP4.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count14
Formal Charge0
Complexity152
SMILES
CCCCC(CC)C(=O)OCC(C)C
InChI
InChI=1S/C12H24O2/c1-5-7-8-11(6-2)12(13)14-9-10(3)4/h10-11H,5-9H2,1-4H3
InChIKey
FPBZIVPZCGICNQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexanoic acid, 2-ethyl-, 2-methylpropyl ester
CAS: 7434-89-1
CID: 110999
Formula: C12H24O2
MW: 200.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.32
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass200.177630004
Monoisotopic Mass200.177630004
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity152
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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