| CAS Number | 1820579-68-7 |
| Catalog Number | AG00I0EE(AGN-PC-0WQUNQ) |
| Chemical Name | (S)-4-(4-Methoxybenzyloxy)-1,3-butanediol |
| IUPAC Name | (3S)-4-[(4-methoxyphenyl)methoxy]butane-1,3-diol |
| InChI | InChI=1S/C12H18O4/c1-15-12-4-2-10(3-5-12)8-16-9-11(14)6-7-13/h2-5,11,13-14H,6-9H2,1H3/t11-/m0/s1 |
| InChI Key | GCVOAHFIFQYCKH-NSHDSACASA-N |
| MDL Number | MFCD11870115 |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.2689 |
| SMILES | COC1=CC=C(COC[C@@H](O)CCO)C=C1 |
| Synonyms | (S)-4-(4-Methoxybenzyloxy)-1,3-butanediol,
1820579-68-7,
CTK8C5308,
MFCD11870115,
ZINC44075618,
TC-164538,
M1790,
|
| Complexity | 166 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 226.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 226.272g/mol |
| Monoisotopic Mass | 226.121g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 58.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number