| CAS Number | 926196-68-1 |
| Catalog Number | AG01A7W5 |
| Chemical Name | 3-[4-(3-Oxobutyl)phenoxy]propanoic acid |
| IUPAC Name | 3-[4-(3-oxobutyl)phenoxy]propanoic acid |
| InChI | InChI=1S/C13H16O4/c1-10(14)2-3-11-4-6-12(7-5-11)17-9-8-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16) |
| InChI Key | CEURSLCOGMORAR-UHFFFAOYSA-N |
| MDL Number | MFCD09042991 |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.2637 |
| SMILES | CC(CCC1=CC=C(OCCC(O)=O)C=C1)=O |
| Synonyms | 3-[4-(3-oxobutyl)phenoxy]propanoic acid,
926196-68-1,
AC1Q1K5M,
SCHEMBL1809723,
CTK6A0189,
ZINC21954079,
AKOS000127242,
MCULE-1944854372,
NE20508,
EN300-59966,
|
| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.267g/mol |
| Monoisotopic Mass | 236.105g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number