Butyric acid, 2-ethyl-2-(alpha-hydroxybenzyl)-, ethyl ester

HCID 43063

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Basic information

CAS: 59697-80-2
Standard SMILES: CCOC(=O)C(CC)(CC)C(O)c1ccccc1
InChIKey: FWOOQMMHLXHORO-UHFFFAOYSA-N
Molecular formula: C15H22O3
Average molar mass: 250.33 g/mol
Monoisotopic mass: 250.15689456

Names & identifiers

Preferred name: Butyric acid, 2-ethyl-2-(alpha-hydroxybenzyl)-, ethyl ester
IUPAC: ethyl 2-ethyl-2-[hydroxy(phenyl)methyl]butanoate

Names & synonyms

MC 2339BRN 21272782-Ethyl-2-(alpha-hydroxybenzyl)butyric acid, ethyl ester59697-80-2BUTYRIC ACID, 2-ETHYL-2-(alpha-HYDROXYBENZYL)-, ETHYL ESTER4-10-00-00756 (Beilstein Handbook Reference)RefChem:331269ethyl 2-ethyl-2-[hydroxy(phenyl)methyl]butanoateDTXSID70975094

Database identifiers

CAS: 59697-80-2
PubChem CID: 43063
DTXSID: DTXSID70975094
Nikkaji: J67.372B

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 18
Formal charge: 0
Complexity: 252

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