| CAS Number | 123910-88-3 |
| Catalog Number | AG000L7V(AGN-PC-001XYP) |
| Chemical Name | 4-(4-Hydroxybutyl)benzoic Acid Methyl Ester |
| IUPAC Name | methyl 4-(4-hydroxybutyl)benzoate |
| InChI | InChI=1S/C12H16O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h5-8,13H,2-4,9H2,1H3 |
| InChI Key | KVKWRSNRAXOBFC-UHFFFAOYSA-N |
| MDL Number | MFCD12547324 |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.2536 |
| SMILES | O=C(OC)C1=CC=C(CCCCO)C=C1 |
| Synonyms | 123910-88-3,
methyl 4-(4-hydroxybutyl)benzoate,
methyl 4-(4-hydroxybut-1-yl)benzoate,
4-(4-hydroxybutyl)benzoic acid methyl ester,
Benzoic acid, 4-(4-hydroxybutyl)-, methyl ester,
AMBZ0328,
SCHEMBL1628660,
KVKWRSNRAXOBFC-UHFFFAOYSA-N,
MFCD12547324,
ZINC34328876,
AKOS025149151,
AM85520,
AS-53547,
Z3251,
4-(4-hydroxy-butyl)-benzoic Acid Methyl Ester,
C12H16O3,
ACN-040792,
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| Complexity | 183 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 208.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 208.257g/mol |
| Monoisotopic Mass | 208.11g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number