1,3-bis(decanoyloxy)propan-2-yl decanoate

• ChemBase ID: 102908
• Molecular Formular: C33H62O6
• Molecular Mass: 554.84178
• Monoisotopic Mass: 554.4546397
• SMILES: CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
• InChI: InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3
• InChIKey: LADGBHLMCUINGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(decanoyloxy)propan-2-yl decanoate
• IUPAC Traditional name: tricaprin
• Synonyms: 1,2,3-Tricaprinoylglycerol; 1,2,3-Tridecanoylglycerol; Glycerol tricaprate; Glycerol tris(decanoate); Tridecanoin; Glyceryl tridecanoate; TRICAPRIN; Glyceryl tridecanoate; Tricaprin; 甘油三癸酸酯

Database IDs

• CAS Number: 621-71-6
• EC Number: 210-702-0
• MDL Number: MFCD00036239
• Beilstein Number: 1717683
• PubChem SID: 162089085; 24889431; 24900458
• PubChem CID: 69310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.921911
• LogD (pH = 7.4): 10.921911
• Log P: 10.921911
• Molar Refractivity: 158.4723 cm^3
• Polarizability: 63.800106 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 31-32 °C

Safety Information

• Storage Condition: 0°C
• RTECS: HE0100000
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%; ≥99% (GC); ≥99.0% (GC)
• Grade: puriss.
• Linear Formula: [CH3(CH2)8COOCH2]2CHOCO(CH2)8CH3

DETAILS

MP Biomedicals - 02105297

Purity: ~99%

Sigma Aldrich - T7517

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T7517.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.