p-Cymene-2-carboxylic acid, 3-(2-morpholinoethoxy)-, methyl ester

HCID 40216

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Basic information

CAS: 52073-27-5
Standard SMILES: COC(=O)c1c(C)ccc(C(C)C)c1OCCN1CCOCC1
InChIKey: STLWFARPOWOHSM-UHFFFAOYSA-N
Molecular formula: C18H27NO4
Average molar mass: 321.4 g/mol
Monoisotopic mass: 321.19400834

Names & identifiers

Preferred name: p-Cymene-2-carboxylic acid, 3-(2-morpholinoethoxy)-, methyl ester
IUPAC: methyl 6-methyl-2-(2-morpholin-4-ylethoxy)-3-propan-2-ylbenzoate
English name: 3-(2-Morpholinoethoxy)-p-cymene-2-carboxylic acid methyl ester
Molecular formula: C18H27NO4
Molecular weight: 321.41

Names & synonyms

52073-27-5BRN 0819123Methyl 3-(2-morpholinoethoxy)-p-cymene-2-carboxylatep-CYMENE-2-CARBOXYLIC ACID, 3-(2-MORPHOLINOETHOXY)-, METHYL ESTERDTXSID20200065RefChem:367657DTXCID20122556methyl 6-methyl-2-[2-(morpholin-4-yl)ethoxy]-3-(propan-2-yl)benzoate3-(2-Morpholinoethoxy)-p-cymene-2-carboxylic acid methyl ester3-isopropyl-6-methyl-2-(2-morpholin-4-yl-ethoxy)-benzoic acid methyl esterBenzoic acid, 6-methyl-3-(1-methylethyl)-2-[2-(4-morpholinyl)ethoxy]-, methyl ester

Database identifiers

CAS: 52073-27-5
PubChem CID: 40216
DTXSID: DTXSID20200065
Nikkaji: J85.320H

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 48 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 23
Formal charge: 0
Complexity: 368

Physicochemical properties

Boiling point: 444.3 · 444.3±45.0 °C(Predicted)
Density: 1.075 · 1.075±0.06 g/cm3(Predicted)
pka: 6.43 · 6.43±0.10(Predicted)

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