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5-Methyloctanoic Acid

CAT: 0572-TRC-M099220-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M099220-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60218-42-0
Hazard Statement
Causes skin irritation
Smiles
CCCC(C)CCCC(=O)O
Molecular Formula
C9 H18 O2
Molecular Weight
158.238
InChI
InChI=1S/C9H18O2/c1-3-5-8(2)6-4-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
Additionnal Information
IUPAC name: 5-methyloctanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-Methyloctanoic acid

5-methyl-octanoic acid is a medium-chain fatty acid.

CAS Number60218-42-0
PubChem CID5312328
IUPAC Name5-methyloctanoic acid
Molecular FormulaC9H18O2
Molecular Weight158.24
XLogP3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity110
SMILES
CCCC(C)CCCC(=O)O
InChI
InChI=1S/C9H18O2/c1-3-5-8(2)6-4-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
GTKYBNNWJGLBNE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Methyloctanoic acid
CAS: 60218-42-0
CID: 5312328
Formula: C9H18O2
MW: 158.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.24
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass158.130679813
Monoisotopic Mass158.130679813
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity110
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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