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2-Ethyl-4-methylpentanoic acid

CAT: 0127-OR1060916-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1060916-01Size:100 mg
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CAS Number
108-81-6
MDL Number
MFCD12794527
Purity
98%
Smiles
CC(C)CC(CC)C(O)=O

Chemical Information

2-Ethyl-4-methylpentanoic acid
CAS Number108-81-6
PubChem CID164536
IUPAC Name2-ethyl-4-methylpentanoic acid
Molecular FormulaC8H16O2
Molecular Weight144.21
XLogP2.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity108
SMILES
CCC(CC(C)C)C(=O)O
InChI
InChI=1S/C8H16O2/c1-4-7(8(9)10)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKey
XTCNGAJYWUIFFB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethyl-4-methylpentanoic acid
CAS: 108-81-6
CID: 164536
Formula: C8H16O2
MW: 144.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight144.21
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass144.115029749
Monoisotopic Mass144.115029749
Topological Polar Surface Area37.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity108
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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