| CAS Number | 123910-86-1 |
| Catalog Number | AG009DZH(AGN-PC-001XYO) |
| Chemical Name | Methyl 4-(4-hydroxybut-1-ynyl)benzoate |
| IUPAC Name | methyl 4-(4-hydroxybut-1-ynyl)benzoate |
| InChI | InChI=1S/C12H12O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h5-8,13H,3,9H2,1H3 |
| InChI Key | FCRMPVNWMHHKSE-UHFFFAOYSA-N |
| MDL Number | MFCD12547323 |
| Molecular Formula | C12H12O3 |
| Molecular Weight | 204.2219 |
| SMILES | COC(=O)C1=CC=C(C=C1)C#CCCO |
| Synonyms | methyl 4-(4-hydroxy-1-butynyl)benzoate,
123910-86-1,
4-(4-Hydroxy-1-Butynyl)benzoic Acid Methyl Ester,
SCHEMBL3458276,
FCRMPVNWMHHKSE-UHFFFAOYSA-N,
ZINC34328875,
DB-125213,
methyl 4-(4-hydrox-but-1-yn-1-yl)benzoate,
methyl 4-(4-hydroxybut-1-yn-1-yl)benzoate,
4-(4-hydroxy-but-1-ynyl)-benzoic Acid Methyl Ester,
Benzoic acid, 4-(4-hydroxy-1-butyn-1-yl)-, methyl ester,
Methyl 4-(4-hydroxybut-1-ynyl)benzoate,
|
| Complexity | 263 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 204.078644g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 204.22g/mol |
| Monoisotopic Mass | 204.078644g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 46.5Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number