CAS 97664-58-9 6-(4-Phenylbutoxy)hexan-1-amine (HCID 10966902)

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Basic information

CAS: 97664-58-9
Standard SMILES: NCCCCCCOCCCCc1ccccc1
InChIKey: GNSOSZKMHANCMP-UHFFFAOYSA-N
Molecular formula: C16H27NO
Average molar mass: 249.39 g/mol
Monoisotopic mass: 249.20926448

Names & identifiers

Preferred name: 6-(4-Phenylbutoxy)hexan-1-amine
IUPAC: 6-(4-phenylbutoxy)hexan-1-amine
English name: Salmeterol Impurity 9
Molecular formula: C16H27NO
Molecular weight: 249.39

Names & synonyms

6-(4-phenylbutoxy)hexan-1-amine97664-58-96-(4-Phenylbutoxy)-1-hexanamine1-Hexanamine, 6-(4-phenylbutoxy)-D 2543Salbutamol Impurity 1606-(4-phenylbutoxy)hexylamineSCHEMBL4696436-(4-Phenylbutoxy)-hexylamineSCHEMBL7036785DTXSID40450166GNSOSZKMHANCMP-UHFFFAOYSA-N

Show more names

Salmeterol ImpuritySalmeterol Impurity 9

AKOS030255060

Database identifiers

CAS: 97664-58-9
PubChem CID: 10966902
DTXSID: DTXSID40450166
Nikkaji: J730.953H

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 11
Heavy atoms: 18
Formal charge: 0
Complexity: 166

Physicochemical properties

Boiling point: 368.3 · 368.3±35.0 °C(Predicted)
Density: 0.943 · 0.943±0.06 g/cm3(Predicted)
solubility: Chloroform (Slightly), DCM (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Oil
pka: 10.61 · 10.61±0.10(Predicted)
color: Colourless to Pale Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338