methyl 2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}-2-methylpropanoate

• ChemBase ID: 144524
• Molecular Formular: C18H34O2S3
• Molecular Mass: 378.65636
• Monoisotopic Mass: 378.17209333
• SMILES: CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OC
• Canonical SMILES: CCCCCCCCCCCCSC(=S)SC(C(=O)OC)(C)C
• InChI: InChI=1S/C18H34O2S3/c1-5-6-7-8-9-10-11-12-13-14-15-22-17(21)23-18(2,3)16(19)20-4/h5-15H2,1-4H3
• InChIKey: NHWLEOYMZVCNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}-2-methylpropanoate
• IUPAC Traditional name: methyl 2-{[(dodecylsulfanyl)methanethioyl]sulfanyl}-2-methylpropanoate
• Synonyms: 2-[[(Dodecylthio)thioxomethyl]thio]-2-methylpropanoic acid methyl ester; Methyl 2-(dodecylthiocarbonothioylthio)-2-methylpropionate; 2 - [[（十二烷基巯基）硫代甲基]硫代] - 2 - 甲基苯甲酸甲酯; 甲基-2-(十二烷基三硫代碳酸酯）－2－甲基丙酸酯

Database IDs

• CAS Number: 1088555-95-6
• MDL Number: MFCD19687018
• PubChem SID: 162238736
• PubChem CID: 71311091

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.031712
• LogD (pH = 7.4): 8.031712
• Log P: 8.031712
• Molar Refractivity: 110.558 cm^3
• Polarizability: 44.29169 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 140 °F; 60 °C
• Density: 1.008 g/mL at 25 °C
• Refractive Index: n20/D 1.517

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97% (HPLC)
• Empirical Formula (Hill Notation): C18H34O2S3

DETAILS

Sigma Aldrich - 740497

Application
RAFT agent for controlled radical polymerization; especially suited for the polymerization of styrene; acrylate and acrylamide monomers. Chain Transfrer Agent (CTA)
General description
Need help choosing the correct RAFT Agent? Please consult the RAFT Agent to Monomer compatibility table.
Packaging
1, 5 g in glass bottle
Legal Information
Sold for research purposes only: See sigma-aldrich.com/raftlicense Patents: WO98/01478; WO99/311444