dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

• ChemBase ID: 110407
• Molecular Formular: C30H58O4S
• Molecular Mass: 514.84412
• Monoisotopic Mass: 514.40558134
• SMILES: CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
• InChIKey: GHKOFFNLGXMVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate
• IUPAC Traditional name: dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate
• Synonyms: Thiodipropionic acid dilauryl ester; Didodecyl 3,3′-thiodipropionate; DIDODECYLTHIODIPROPIONATE; 硫代二丙酸二月桂酯; 3,3'-硫代二丙酸双十二烷酯

Database IDs

• CAS Number: 123-28-4
• EC Number: 204-614-1
• MDL Number: MFCD00026589
• PubChem SID: 24893396; 162095953
• PubChem CID: 31250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.4987
• LogD (pH = 7.4): 10.4987
• Log P: 10.4987
• Molar Refractivity: 151.4595 cm^3
• Polarizability: 60.580723 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40-42 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.915 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.2 mmHg ( 163 °C)

Safety Information

• RTECS: UF8000000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >97%
• Linear Formula: S[CH2CH2CO2(CH2)11CH3]2

DETAILS

MP Biomedicals - 05214887

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D128406

Packaging
250 g in glass bottle