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4-Methyl-n-octanoic Acid

CAT: 1568-C11549-25ulSize: 25 µLDry Ice: NoHazardous: No
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CAT#:1568-C11549-25ulSize:25 µL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54947-74-9
Target
Others
Applications
Others
Smiles
CCCCC (C) CCC (=O) O
Molecular Formula
C9H18O2
Additionnal Information
4-Methyl-n-octanoic Acid is a flavouring ingredient.
Storage Conditions
2 years -20°C liquid

Chemical Information

4-Methyloctanoic acid

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

CAS Number54947-74-9
PubChem CID62089
IUPAC Name4-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
CCCCC(C)CCC(=O)O
InChI
InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
LEGGANXCVQPIAI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyloctanoic acid
CAS: 54947-74-9
CID: 62089
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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