tridecyl 3-{[3-oxo-3-(tridecyloxy)propyl]sulfanyl}propanoate

• ChemBase ID: 137801
• Molecular Formular: C32H62O4S
• Molecular Mass: 542.89728
• Monoisotopic Mass: 542.43688146
• SMILES: CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC
• InChI: InChI=1S/C32H62O4S/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-31(33)25-29-37-30-26-32(34)36-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
• InChIKey: MZHULIWXRDLGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecyl 3-{[3-oxo-3-(tridecyloxy)propyl]sulfanyl}propanoate
• IUPAC Traditional name: tridecyl 3-{[3-oxo-3-(tridecyloxy)propyl]sulfanyl}propanoate
• Synonyms: Ditridecyl 3,3′-thiodipropionate; 3,3′-硫代双丙酸双十三烷基酯

Database IDs

• CAS Number: 10595-72-9
• EC Number: 234-206-9
• MDL Number: MFCD00048453
• PubChem SID: 162232062; 24865550
• PubChem CID: 82751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.387837
• LogD (pH = 7.4): 11.387837
• Log P: 11.387837
• Molar Refractivity: 160.6615 cm^3
• Polarizability: 64.268585 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Linear Formula: S(CH2CH2CO2C13H27)2

DETAILS

Sigma Aldrich - 413119

Packaging
500 mL in glass bottle