1,3-bis(pentanoyloxy)propan-2-yl pentanoate

• ChemBase ID: 112601
• Molecular Formular: C18H32O6
• Molecular Mass: 344.44308
• Monoisotopic Mass: 344.21988874
• SMILES: CCCCC(=O)OCC(COC(=O)CCCC)OC(=O)CCCC
• Canonical SMILES: CCCCC(=O)OC(COC(=O)CCCC)COC(=O)CCCC
• InChI: InChI=1S/C18H32O6/c1-4-7-10-16(19)22-13-15(24-18(21)12-9-6-3)14-23-17(20)11-8-5-2/h15H,4-14H2,1-3H3
• InChIKey: PZJLFHDNXGAZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(pentanoyloxy)propan-2-yl pentanoate
• IUPAC Traditional name: 1,3-bis(pentanoyloxy)propan-2-yl pentanoate
• Synonyms: GLYCERYL TRIVALERATE; 1,2,3-Trivalerylglycerol; Trivalerin; Glycerol trivalerate; 1,2,3-三戊酰甘油; 三戊精; 三戊酸甘油酯

Database IDs

• CAS Number: 620-68-8
• EC Number: 210-648-8
• MDL Number: MFCD00048803
• Beilstein Number: 1804221
• PubChem SID: 162098219; 24889898
• PubChem CID: 69287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2533817
• LogD (pH = 7.4): 4.2533817
• Log P: 4.2533817
• Molar Refractivity: 89.4573 cm^3
• Polarizability: 36.221012 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.002 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.439

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC)
• Linear Formula: [CH3(CH2)3COOCH2]2CHOCO(CH2)3CH3

DETAILS

MP Biomedicals - 05224826

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 93498

Packaging
1 g in glass bottle