1,3-bis(hexanoyloxy)propan-2-yl hexanoate

• ChemBase ID: 130999
• Molecular Formular: C21H38O6
• Molecular Mass: 386.52282
• Monoisotopic Mass: 386.26683894
• SMILES: CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)OC(COC(=O)CCCCC)COC(=O)CCCCC
• InChI: InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
• InChIKey: MAYCICSNZYXLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(hexanoyloxy)propan-2-yl hexanoate
• IUPAC Traditional name: tricaproin
• Synonyms: 1,2,3-Tricaproylglycerol; Glycerol tricapronate; Tricaproin; Trihexanoin; Glycerol trihexanoate

Database IDs

• CAS Number: 621-70-5
• EC Number: 210-701-5
• MDL Number: MFCD00042905
• Beilstein Number: 1806732
• PubChem SID: 162225277; 24899918
• PubChem CID: 12131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5870876
• LogD (pH = 7.4): 5.5870876
• Log P: 5.5870876
• Molar Refractivity: 103.2603 cm^3
• Polarizability: 41.725372 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.98 g/mL(lit.)
• Refractive Index: n20/D 1.442

Safety Information

• RTECS: MB2700000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C; room temp

Product Information

• Purity: ~99%; ≥90%; ≥99.0% (GC)
• Grade: puriss.
• Linear Formula: [CH3(CH2)4COOCH2]2CHOCO(CH2)4CH3