| CAS Number | 53086-50-3 |
| Catalog Number | AG01AJVA(AGN-PC-0SEEN6) |
| Chemical Name | 3-[4-(Propan-2-yl)phenyl]butanoic acid |
| IUPAC Name | 3-(4-propan-2-ylphenyl)butanoic acid |
| InChI | InChI=1S/C13H18O2/c1-9(2)11-4-6-12(7-5-11)10(3)8-13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) |
| InChI Key | YGRKCYCSSBZHGL-UHFFFAOYSA-N |
| MDL Number | MFCD01549654 |
| Molecular Formula | C13H18O2 |
| Molecular Weight | 206.2808 |
| SMILES | CC(C1=CC=C(C(C)C)C=C1)CC(O)=O |
| Synonyms | 53086-50-3,
3-[4-(propan-2-yl)phenyl]butanoic acid,
3-(4-Isopropylphenyl)butanoic acid,
3-(4-propan-2-ylphenyl)butanoic acid,
beta-Methyl-4-(methylethyl)benzenepropanoic acid,
Benzenepropanoic acid, beta-methyl-4-(methylethyl)-,
SCHEMBL11332403,
AC1O5641,
AKOS008113631,
MCULE-8684355438,
NE25984,
EN300-81993,
A1-08295,
C13-H18-O2,
CID6452774,
4,4'-Methylenebisbenzenediazonium bis(tetrafluoroborate),
|
| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 206.131g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 206.285g/mol |
| Monoisotopic Mass | 206.131g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number