Butan-2-yl 4-methoxybenzoate

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Basic information

CAS: 5452-02-8
Standard SMILES: CCC(C)OC(=O)c1ccc(OC)cc1
InChIKey: DEYBTTQRVBVNIC-UHFFFAOYSA-N
Molecular formula: C12H16O3
Average molar mass: 208.25 g/mol
Monoisotopic mass: 208.10994437

Names & identifiers

Preferred name: Butan-2-yl 4-methoxybenzoate
IUPAC: butan-2-yl 4-methoxybenzoate
English name: Benzoic acid, 4-Methoxy-, 1-Methylpropyl ester
Molecular formula: C12H16O3
Molecular weight: 208.25

Names & synonyms

butan-2-yl 4-methoxybenzoate5452-02-8DTXSID50281529RefChem:330392DTXCID60232683NSC21890SCHEMBL14094388DEYBTTQRVBVNIC-UHFFFAOYSA-NNSC-21890Benzoic acid, 4-methoxy-, 1-methylpropyl ester1-Methylpropyl 4-methoxybenzoate

Database identifiers

CAS: 5452-02-8
PubChem CID: 228768
DTXSID: DTXSID50281529

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 195

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