| CAS Number | 67688-87-3 |
| Catalog Number | AG01A4HF(AGN-PC-0OGAW9) |
| Chemical Name | (2E)-3-(3,5-dimethylphenyl)prop-2-enoic acid |
| IUPAC Name | (E)-3-(3,5-dimethylphenyl)prop-2-enoic acid |
| InChI | InChI=1S/C11H12O2/c1-8-5-9(2)7-10(6-8)3-4-11(12)13/h3-7H,1-2H3,(H,12,13)/b4-3+ |
| InChI Key | KNCJKIAOBVEDSY-ONEGZZNKSA-N |
| MDL Number | MFCD03002760 |
| Molecular Formula | C11H12O2 |
| Molecular Weight | 176.2118 |
| SMILES | CC1=CC(/C=C/C(O)=O)=CC(C)=C1 |
| Synonyms | 3-(3,5-dimethylphenyl)prop-2-enoic acid,
67688-87-3,
3-(3,5-dimethylphenyl)acrylic acid,
64781-23-3,
3,5-Dimethylcinnamic acid,
SCHEMBL4841031,
SCHEMBL4841041,
ZINC2504889,
AKOS005266066,
NE23388,
SC-39713,
(E)-3-(3,5-DIMETHYLPHENYL)ACRYLIC ACID,
AE-562/43460559,
|
| Complexity | 198 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 176.08373g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.21g/mol |
| Monoisotopic Mass | 176.08373g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number