n-Octyl p-Toluenesulfonate

HCID 599296CAS 3386-35-4

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Basic information

Standard SMILES: CCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: LYQJBZLAANNIER-UHFFFAOYSA-N
Molecular formula: C15H24O3S
Average molar mass: 284.4 g/mol
Monoisotopic mass: 284.14461563

Names & identifiers

Preferred name: n-Octyl p-Toluenesulfonate
IUPAC: octyl 4-methylbenzenesulfonate
English name: p-Toluenesulfonic acid n-octyl ester
Molecular formula: C15H24O3S
Molecular weight: 284.41

Names & synonyms

3386-35-4n-Octyl p-ToluenesulfonateDTXSID70344766RefChem:1092037DTXCID30295841Octyl 4-methylbenzenesulfonatep-Toluenesulfonic Acid n-Octyl Esteroctyl p-toluenesulfonateMFCD00059447octyl 4-methylbenzene-1-sulfonatep-Toluenesulfonic acid octyl4-Methylbenzenesulfonic acid octyl

Show more names

p-Toluenesulfonic acid octyl ester

n-Octyl-p-toluolsulfonatToluenesulfonicacidoctylester4-METHYLBENZENESULFONIC ACID OCTYL ESTEROctyl4-methylbenzenesulfonateSCHEMBL345885C15H24O3SOctyl 4-methylbenzenesulfonate #p-toluenesulfonicacidn-octylester95+%

Database identifiers

CAS: 3386-35-4
PubChem CID: 599296
DTXSID: DTXSID70344766
Nikkaji: J46.985H

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 9
Heavy atoms: 19
Formal charge: 0
Complexity: 311

Physicochemical properties

Boiling point: 170 °C · 170 °C(Press: 0.8 Torr)
Density: 1.06 · 1.06
refractive index: 1.495 to · 1.4950 to 1.4980
storage temp.: Store at room temperature
form: clear liquid
color: Colorless to Light orange to Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
HS Code: 2904.1 · 2904.10.3700