tetradecyl 3-{[3-oxo-3-(tetradecyloxy)propyl]sulfanyl}propanoate

• ChemBase ID: 137701
• Molecular Formular: C34H66O4S
• Molecular Mass: 570.95044
• Monoisotopic Mass: 570.46818159
• SMILES: CCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C34H66O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-33(35)27-31-39-32-28-34(36)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
• InChIKey: LVEOKSIILWWVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecyl 3-{[3-oxo-3-(tetradecyloxy)propyl]sulfanyl}propanoate
• IUPAC Traditional name: tetradecyl 3-{[3-oxo-3-(tetradecyloxy)propyl]sulfanyl}propanoate
• Synonyms: Ditetradecyl 3,3′-thiodipropionate; 3,3′-硫代二丙酸二(十四烷基)酯

Database IDs

• CAS Number: 16545-54-3
• EC Number: 240-613-2
• MDL Number: MFCD00048462
• PubChem SID: 24865551; 162231963
• PubChem CID: 85489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.276975
• LogD (pH = 7.4): 12.276975
• Log P: 12.276975
• Molar Refractivity: 169.8635 cm^3
• Polarizability: 67.95708 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 48-53 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: technical grade
• Linear Formula: S[CH2CH2CO2(CH2)13CH3]2

DETAILS

Sigma Aldrich - 413127

Application
Antioxidant