p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(diethylamino)propoxy)-, methyl ester

HCID 40649

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Basic information

CAS: 53206-83-0
Standard SMILES: CCN(CC)CC(O)COc1c(C(C)C)ccc(C)c1C(=O)OC
InChIKey: YHRJYEJUZXLIEM-UHFFFAOYSA-N
Molecular formula: C19H31NO4
Average molar mass: 337.5 g/mol
Monoisotopic mass: 337.22530847

Names & identifiers

Preferred name: p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(diethylamino)propoxy)-, methyl ester
IUPAC: methyl 2-[3-(diethylamino)-2-hydroxypropoxy]-6-methyl-3-propan-2-ylbenzoate
English name: 3-[2-Hydroxy-3-(diethylamino)propoxy]-p-cymene-2-carboxylic acid methyl ester
Molecular formula: C19H31NO4
Molecular weight: 337.45

Names & synonyms

BRN 275911653206-83-0Methyl 3-(2-hydroxy-3-(diethylamino)propoxy)-p-cymene-2-carboxylatep-CYMENE-2-CARBOXYLIC ACID, 3-(2-HYDROXY-3-(DIETHYLAMINO)PROPOXY)-, METHYL ESTERRefChem:367648methyl 2-[3-(diethylamino)-2-hydroxypropoxy]-6-methyl-3-(propan-2-yl)benzoateDTXSID909677193-[2-Hydroxy-3-(diethylamino)propoxy]-p-cymene-2-carboxylic acid methyl esterBenzoic acid, 2-[3-(diethylamino)-2-hydroxypropoxy]-6-methyl-3-(1-methylethyl)-, methyl ester

Database identifiers

CAS: 53206-83-0
PubChem CID: 40649
DTXSID: DTXSID90967719
Nikkaji: J85.304F

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 59 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 10
Heavy atoms: 24
Formal charge: 0
Complexity: 370

Physicochemical properties

Boiling point: 455.6 · 455.6±45.0 °C(Predicted)
Density: 1.048 · 1.048±0.06 g/cm3(Predicted)
pka: 13.82 · 13.82±0.20(Predicted)

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