1-(undec-10-en-1-ylsulfanyl)ethan-1-one

• ChemBase ID: 144441
• Molecular Formular: C13H24OS
• Molecular Mass: 228.39406
• Monoisotopic Mass: 228.15478639
• SMILES: CC(=O)SCCCCCCCCCC=C
• Canonical SMILES: C=CCCCCCCCCCSC(=O)C
• InChI: InChI=1S/C13H24OS/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3
• InChIKey: SHNFVLZZKWMGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(undec-10-en-1-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(undec-10-en-1-ylsulfanyl)ethanone
• Synonyms: 10-Undecenyl 1-thioacetate; Thioacetic acid, S-(10-undecenyl) ester; S-(10-Undecenyl) thioacetate

Database IDs

• CAS Number: 178561-27-8
• MDL Number: MFCD20527193
• PubChem SID: 162238656
• PubChem CID: 15481055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7052917
• LogD (pH = 7.4): 4.7052917
• Log P: 4.7052917
• Molar Refractivity: 69.8824 cm^3
• Polarizability: 27.628355 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.906 g/mL at 25 °C
• Refractive Index: n20/D 1.475

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH2=CH(CH2)8CH2SC(O)CH3

DETAILS

Sigma Aldrich - 739359

Application
This self-assembly material is used as a precursor in the creation of a multifunctional molecular layer as a junction between metallic zinc and polymer coatings such as polydimethylsiloxane (PDMS).1
Packaging
5 g in glass bottle