octadecyl 3-{[3-(octadecyloxy)-3-oxopropyl]sulfanyl}propanoate

• ChemBase ID: 104706
• Molecular Formular: C42H82O4S
• Molecular Mass: 683.16308
• Monoisotopic Mass: 682.5933821
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
• InChIKey: PWWSSIYVTQUJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 3-{[3-(octadecyloxy)-3-oxopropyl]sulfanyl}propanoate
• IUPAC Traditional name: distearyl thiodipropionate
• Synonyms: DISTEARYL THIODIPROPIONATE; Distearyl thiodipropionate; 3,3'-Thiodipropionic acid di-n-octadecyl ester; THIODIPROPIONIC ACID DISTEARYL ESTER

Database IDs

• CAS Number: 693-36-7
• EC Number: 211-750-5
• PubChem SID: 162093035
• PubChem CID: 12738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 15.833525
• LogD (pH = 7.4): 15.833525
• Log P: 15.833525
• Molar Refractivity: 206.6715 cm^3
• Polarizability: 82.71573 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 65°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UF8010000

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 02156874

Purity: 96%