| CAS Number | 530145-28-9 |
| Catalog Number | AG00DLNG(AGN-PC-03XIHT) |
| Chemical Name | Methyl 4-(hydroxymethyl)-2-methylbenzoate |
| IUPAC Name | methyl 4-(hydroxymethyl)-2-methylbenzoate |
| InChI | InChI=1S/C10H12O3/c1-7-5-8(6-11)3-4-9(7)10(12)13-2/h3-5,11H,6H2,1-2H3 |
| InChI Key | DSCDSFHUSZSPLM-UHFFFAOYSA-N |
| MDL Number | MFCD22380497 |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.2005 |
| SMILES | COC(C1=C(C)C=C(CO)C=C1)=O |
| Synonyms | methyl 4-(hydroxymethyl)-2-methylbenzoate,
530145-28-9,
SCHEMBL498143,
DSCDSFHUSZSPLM-UHFFFAOYSA-N,
MFCD22380497,
ZINC95836344,
AKOS027254637,
4-hydroxymethyl-2-methyl-benzoic acid methyl ester,
Benzoic acid, 4-(hydroxymethyl)-2-methyl-, methyl ester,
|
| Complexity | 179 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 180.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 180.203g/mol |
| Monoisotopic Mass | 180.079g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number