CAS 22320-10-1 4-(4-Hydroxyphenyl)butanoic acid methyl ester (HCID 140904)

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Basic information

CAS: 22320-10-1
Standard SMILES: COC(=O)CCCc1ccc(O)cc1
InChIKey: UZHISWLCHOMTIO-UHFFFAOYSA-N
Molecular formula: C11H14O3
Average molar mass: 194.23 g/mol
Monoisotopic mass: 194.0942943

Names & identifiers

Preferred name: 4-(4-Hydroxyphenyl)butanoic acid methyl ester
IUPAC: methyl 4-(4-hydroxyphenyl)butanoate
English name: 4-Hydroxybenzenebutyric acid methyl ester
Molecular formula: C11H14O3
Molecular weight: 194.23

Names & synonyms

22320-10-1Methyl 4-(4-hydroxyphenyl)butanoate4-(4-Hydroxyphenyl)butanoic acid methyl esterBenzenebutanoic acid, 4-hydroxy-, methyl estermethyl 4-(4-hydroxyphenyl)butyrateButyric acid, 4-(p-hydroxyphenyl)-, methyl ester4-Hydroxy-benzenebutanoic Acid Methyl Ester4-?Hydroxy-?benzenebutanoic Acid Methyl Ester4-Hydroxybenzenebutyric acid methyl ester4-(p-Hydroxyphenyl)butyric acid methyl esterSCHEMBL1863579DTXSID10176866

Show more names

p-Hydroxybenzenebutanoic acid methyl ester

methyl 4(4-hydroxyphenyl)butyrateAKOS015890947DB-229150

Database identifiers

CAS: 22320-10-1
PubChem CID: 140904
DTXSID: DTXSID10176866
Nikkaji: J104.010C

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 171

Physicochemical properties

Boiling point: 161 · 161-165 °C(Press: 3.0 Torr)
Density: 1.118 · 1.118±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
pka: 10.05 · 10.05±0.15(Predicted)
color: Colourless

Chemistry & industry

Applications

Uses4-Hydroxy-benzenebutanoic Acid Methyl Ester is an intermediate in synthesizing Arbutamine (A766300). It is a cardiac stimulant. Arbutamine stimulates adrenergic receptors.