| CAS Number | 443924-74-1 |
| Catalog Number | AG019XGE |
| Chemical Name | 5-(2,5-Dimethylphenoxy)pentanoic acid |
| IUPAC Name | 5-(2,5-dimethylphenoxy)pentanoic acid |
| InChI | InChI=1S/C13H18O3/c1-10-6-7-11(2)12(9-10)16-8-4-3-5-13(14)15/h6-7,9H,3-5,8H2,1-2H3,(H,14,15) |
| InChI Key | GDELSTPAOVZJKB-UHFFFAOYSA-N |
| MDL Number | MFCD11192933 |
| Molecular Formula | C13H18O3 |
| Molecular Weight | 222.2802 |
| SMILES | O=C(O)CCCCOC1=CC(C)=CC=C1C |
| Synonyms | 5-(2,5-dimethylphenoxy)pentanoic acid,
443924-74-1,
AC1Q2JCC,
5(2,5-xylyloxy) valeric acid,
5-(2,5-Xylyloxy)valeric acid,
CTK6B9698,
ZINC20474266,
AKOS008118419,
MCULE-1344048622,
NE15097,
EN300-54911,
5-(2,5-dimethylphenoxy)pentanoic acid, AldrichCPR,
|
| Complexity | 215 |
| 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 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number