3-[dimethyl(nonyl)azaniumyl]propyl sulfate

• ChemBase ID: 136820
• Molecular Formular: C14H31NO4S
• Molecular Mass: 309.46524
• Monoisotopic Mass: 309.19737948
• SMILES: CCCCCCCCC[N+](C)(C)CCCOS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCC[N+](CCCOS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C14H31NO4S/c1-4-5-6-7-8-9-10-12-15(2,3)13-11-14-19-20(16,17)18/h4-14H2,1-3H3
• InChIKey: UPEPSGLEIWWSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dimethyl(nonyl)azaniumyl]propyl sulfate
• IUPAC Traditional name: 3-[dimethyl(nonyl)ammonio]propyl sulfate
• Synonyms: N,N-Dimethyl-N-[3-(sulfooxy)propyl]-1-nonanaminium hydroxide inner salt; N,N-二甲基-N-[3-(硫代氧代)丙基]-1-壬烷氢氧化铵 内盐

Database IDs

• CAS Number: 92764-21-1
• MDL Number: MFCD00799524
• PubChem SID: 162231088; 24870812
• PubChem CID: 15706324

CALCULATED PROPERTIES

• Acid pKa: -1.6286379
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0230199
• LogD (pH = 7.4): 1.0230199
• Log P: -1.0005813
• Molar Refractivity: 92.8081 cm^3
• Polarizability: 33.19774 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: CH3(CH2)8N(CH3)2(CH2)3OSO3

DETAILS

Sigma Aldrich - 472603

Application
Zwitterionic surfactant