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(S)-2-(4-Butylphenyl)-propionic Acid

CAT: 0572-TRC-B922568-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B922568-100MGSize:100 mg
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CAS Number
404354-76-3
Synonyms
(S)-2-(4-Butylphenyl)-propionic Acid; Benzeneacetic acid, 4-butyl-α-methyl-, (αS)-; (αS)-4-Butyl-α-methylbenzeneacetic acid; (S)-2-(4-Butyl-phenyl)-propionic acid; (2S)-2-(4-Butylphenyl)propanoic acid; (S)-p-Butylhydratropic acid; p-Butyl (S)-Ibuprofen
Hazard Statement
No Data Available
Smiles
CCCCc1ccc(cc1)[C@H](C)C(=O)O
Molecular Formula
C13 H18 O2
Molecular Weight
206.281
InChI
InChI=1S/C13H18O2/c1-3-4-5-11-6-8-12(9-7-11)10(2)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)/t10-/m0/s1
Additionnal Information
IUPAC name: (2S)-2-(4-butylphenyl)propanoic acid
Shipping Conditions
Room Temperature

Chemical Information

p-Butylhydratropic acid, (S)-
CAS Number404354-76-3
PubChem CID15525375
IUPAC Name(2S)-2-(4-butylphenyl)propanoic acid
Molecular FormulaC13H18O2
Molecular Weight206.28
XLogP3.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity193
SMILES
CCCCC1=CC=C(C=C1)[C@H](C)C(=O)O
InChI
InChI=1S/C13H18O2/c1-3-4-5-11-6-8-12(9-7-11)10(2)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKey
FEFPDZIYEWFQFK-JTQLQIEISA-N
Chemical Structure
2D Structure
2D structure of p-Butylhydratropic acid, (S)-
CAS: 404354-76-3
CID: 15525375
Formula: C13H18O2
MW: 206.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.28
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass206.130679813
Monoisotopic Mass206.130679813
Topological Polar Surface Area37.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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