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2-Butyloctanoic Acid

CAT: 0572-TRC-B226100-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B226100-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
27610-92-0
Synonyms
Isocarb 12; Jaric I 12; alpha-Butylcaprylic Acid; 2-Butyl-caprylic acid
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (GC)
Smiles
CCCCCCC(CCCC)C(=O)O
Molecular Formula
C12H24O2
Molecular Weight
200.32
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Butyloctanoic acid
CAS Number27610-92-0
PubChem CID33970
IUPAC Name2-butyloctanoic acid
Molecular FormulaC12H24O2
Molecular Weight200.32
XLogP4.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count14
Formal Charge0
Complexity143
SMILES
CCCCCCC(CCCC)C(=O)O
InChI
InChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)
InChIKey
OARDBPIZDHVTCK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Butyloctanoic acid
CAS: 27610-92-0
CID: 33970
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 Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass200.177630004
Monoisotopic Mass200.177630004
Topological Polar Surface Area37.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity143
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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