| CAS Number | 63545-27-7 |
| Catalog Number | AG01AGJO(AGN-PC-0NISMO) |
| Chemical Name | 3-(2,3,5-trimethylphenoxy)propanoic acid |
| IUPAC Name | 3-(2,3,5-trimethylphenoxy)propanoic acid |
| InChI | InChI=1S/C12H16O3/c1-8-6-9(2)10(3)11(7-8)15-5-4-12(13)14/h6-7H,4-5H2,1-3H3,(H,13,14) |
| InChI Key | IYKHBSNWWZFYFY-UHFFFAOYSA-N |
| MDL Number | MFCD09718099 |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.2536 |
| SMILES | CC1=CC(OCCC(O)=O)=C(C)C(C)=C1 |
| Synonyms | 3-(2,3,5-trimethylphenoxy)propanoic acid,
63545-27-7,
AC1Q2JC1,
ZINC11799650,
AKOS009241812,
MCULE-6367802546,
NE35239,
EN300-72047,
Propanoic acid, 3-(2,3,5-trimethylphenoxy)-,
Z1259273302,
Propanoicacid,3-(2,3,5-trimethylphenoxy)-,
|
| Complexity | 215 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 208.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 208.257g/mol |
| Monoisotopic Mass | 208.11g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number