1-Hexadecanol, 1-(4-methylbenzenesulfonate)

HCID 80171

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Basic information

CAS: 6068-28-6
Standard SMILES: CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: RXHIZFMFPLHZDT-UHFFFAOYSA-N
Molecular formula: C23H40O3S
Average molar mass: 396.6 g/mol
Monoisotopic mass: 396.26981614

Names & identifiers

Preferred name: 1-Hexadecanol, 1-(4-methylbenzenesulfonate)
IUPAC: hexadecyl 4-methylbenzenesulfonate
English name: p-Toluenesulfonic acid hexadecyl ester
Molecular formula: C23H40O3S
Molecular weight: 396.63

Names & synonyms

6068-28-61-Hexadecanol, 1-(4-methylbenzenesulfonate)NSC 406349AI3-02554DTXSID70884218RefChem:432972DTXCID201023673hexadecyl 4-methylbenzenesulfonatecetyl tosylate1-Hexadecanol, 4-methylbenzenesulfonateHexadecyl tosylateHEXADECYL P-TOLUENESULFONATE

Show more names

4-Methylbenzenesulfonic acid hexadecyl ester

p-Toluenesulfonic acid hexadecyl esterNSC-406349NSC229435hexadecyl 4-methylbenzene-1-sulfonate1-Hexadecyl p-tosylateCetyl p-toluenesulfonate4BX8AKX4WBpalmityl toluene-4-sulfonate

Database identifiers

CAS: 6068-28-6
PubChem CID: 80171
DTXSID: DTXSID70884218
UNII: 4BX8AKX4WB
Nikkaji: J421.790J

Properties

Computed structural properties

XLogP: 9.2
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 17
Heavy atoms: 27
Formal charge: 0
Complexity: 419

Physicochemical properties

Melting point: 49 °C · 49 °C
Boiling point: 497 · 497.0±14.0 °C(Predicted)
Density: 0.987 · 0.987±0.06 g/cm3(Predicted)
FDA UNII: 4 BX8AKX4WB · 4BX8AKX4WB
EPA Substance Registry System: 1 · 1-Hexadecanol, 4-methylbenzenesulfonate (6068-28-6)
TSCA: TSCA listed