| CAS Number | 87411-32-3 |
| Catalog Number | AG004JPK(AGN-PC-0K6XQH) |
| Chemical Name | 4-[4-(Propan-2-yl)phenoxy]butanoic acid |
| IUPAC Name | 4-(4-propan-2-ylphenoxy)butanoic acid |
| InChI | InChI=1S/C13H18O3/c1-10(2)11-5-7-12(8-6-11)16-9-3-4-13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15) |
| InChI Key | FNAKUQYUFZKYOK-UHFFFAOYSA-N |
| MDL Number | MFCD04991554 |
| Molecular Formula | C13H18O3 |
| Molecular Weight | 222.2802 |
| SMILES | CC(C1=CC=C(OCCCC(O)=O)C=C1)C |
| Synonyms | 4-[4-(propan-2-yl)phenoxy]butanoic acid,
87411-32-3,
4-(4-propan-2-ylphenoxy)butanoic Acid,
Butanoic acid, 4-[4-(1-methylethyl)phenoxy]-,
4-[4-(methylethyl)phenoxy]butanoic acid,
AC1LUF16,
SCHEMBL15942954,
CTK3C4151,
DTXSID10364483,
ZINC1791607,
SBB043642,
STK946137,
AKOS000104677,
MCULE-4436107325,
NE50723,
ST50207921,
A1-05539,
Z1436472889,
CID1579604,
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| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.126g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.284g/mol |
| Monoisotopic Mass | 222.126g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number