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4-Octylbenzoic Acid

CAT: 0572-TRC-B508893-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B508893-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3575-31-3
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CCCCCCCCc1ccc(cc1)C(=O)O
Molecular Formula
C15H22O2
Molecular Weight
234.34
Shipping Conditions
Room Temperature

Chemical Information

p-Octylbenzoic acid
CAS Number3575-31-3
PubChem CID19147
IUPAC Name4-octylbenzoic acid
Molecular FormulaC15H22O2
Molecular Weight234.33
XLogP6.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count17
Formal Charge0
Complexity205
SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)
InChIKey
ZQLDNJKHLQOJGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of p-Octylbenzoic acid
CAS: 3575-31-3
CID: 19147
Formula: C15H22O2
MW: 234.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight234.33
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass234.161979940
Monoisotopic Mass234.161979940
Topological Polar Surface Area37.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity205
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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