ChemicalBook--->CAS DataBase List--->104801-96-9

104801-96-9

104801-96-9 Structure

104801-96-9 Structure
IdentificationBack Directory
[Name]

3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
[CAS]

104801-96-9
[Synonyms]

Orlistat Impurity 38
3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
(3S,4S,6R)-3-hexyltetrahydro-4-hydroxy-6-undecyl-2H-Pyran-2-one
(3S,4S,6R)-3-Hexyl-4-hydroxy-6-undecyltetrahydro-2H-pyran-2-one
2H-Pyran-2-one,3-hexyltetrahydro-4-hydroxy-6-undecyl-, (3S,4S,6R)-
[Molecular Formula]

C22H42O3
[MDL Number]

MFCD09833467
[MOL File]

104801-96-9.mol
[Molecular Weight]

354.571
Chemical PropertiesBack Directory
[Melting point ]

108-109 ºC
[Boiling point ]

483.2±28.0 °C(Predicted)
[density ]

0.931
[storage temp. ]

2-8°C
[pka]

13.57±0.60(Predicted)
[InChI]

InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1
[InChIKey]

LRXRIVSWHMVULO-HKBOAZHASA-N
[SMILES]

C1(=O)O[C@H](CCCCCCCCCCC)C[C@H](O)[C@@H]1CCCCCC
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H319-H335-H315
[Precautionary statements ]

P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
[HS Code ]

29329990
Hazard InformationBack Directory
[Uses]

(3S,4S,6R)-3-Hexyl-4-hydroxy-6-undecyltetrahydro-2H-pyran-2-one is used in preparation of Orlistat impurity F for quality control of Orlistat and its active pharmaceutical ingredient.
Spectrum DetailBack Directory
[Spectrum Detail]

3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one(104801-96-9)1HNMR
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