(dodecyloxy)sulfonic acid amine

• ChemBase ID: 141424
• Molecular Formular: C12H29NO4S
• Molecular Mass: 283.42796
• Monoisotopic Mass: 283.18172941
• SMILES: CCCCCCCCCCCCOS(=O)(=O)O.N
• Canonical SMILES: CCCCCCCCCCCCOS(=O)(=O)O.N
• InChI: InChI=1S/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3
• InChIKey: BTBJBAZGXNKLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dodecyloxy)sulfonic acid amine
• IUPAC Traditional name: N-dodecyl sulfate amine
• Synonyms: Ammonium dodecyl sulfate; Dodecyl sulfate ammonium salt; Ammonium lauryl sulfate solution; 十二烷基硫酸铵; 月桂醇硫酸酯 铵盐; 月桂醇硫酸酯铵盐 溶液

Database IDs

• CAS Number: 2235-54-3
• MDL Number: MFCD00050675
• Beilstein Number: 5188379
• PubChem SID: 162235658; 24885656; 24846484
• PubChem CID: 15610387

CALCULATED PROPERTIES

• Acid pKa: -1.4508551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0404696
• LogD (pH = 7.4): 2.0404584
• Log P: 4.4168572
• Molar Refractivity: 68.9347 cm^3
• Polarizability: 28.167126 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.02 g/mL at 20 °C; 1.02 g/mL at 25 °C
• Refractive Index: n20/D 1.37; n20/D 1.374

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: ~30% in H2O; ~30% in H2O (T)
• Description: anionic
• Linear Formula: CH3(CH2)11OSO3NH4

DETAILS

Sigma Aldrich - 681806

Packaging
250 mL in glass bottle