1,3-bis(octanoyloxy)propan-2-yl octanoate

• ChemBase ID: 110175
• Molecular Formular: C27H50O6
• Molecular Mass: 470.6823
• Monoisotopic Mass: 470.36073932
• SMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
• InChI: InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
• InChIKey: VLPFTAMPNXLGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(octanoyloxy)propan-2-yl octanoate
• IUPAC Traditional name: rato
• Synonyms: TRIOCTANOIN; 1,2,3-Tricapryloylglycerol; Trioctanoin; Glyceryl trioctanoate; Glycerol trioctanoate; Tricaprylin; Caprylidene; 1,2,3-Trioctanoylglycerol; Glycerol tricaprylate; Glyceryl tricaprylate; 1,2,3-三辛酰甘油; 三辛精; 甘油三辛酸酯; 甘油基三辛酸酯; 三辛酸甘油酯

Database IDs

• CAS Number: 538-23-8
• EC Number: 208-686-5
• MDL Number: MFCD00036236
• Beilstein Number: 1717202
• PubChem SID: 162095414; 24900584; 24889432
• PubChem CID: 10850
• Chemspider ID: 10393
• KEGG ID: D01587
• Wikipedia Title: Caprylidene

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.254499
• LogD (pH = 7.4): 8.254499
• Log P: 8.254499
• Molar Refractivity: 130.8663 cm^3
• Polarizability: 52.75445 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 9-10 °C
• Boiling Point: 233 °C/1 mmHg(lit.)
• Density: 0.956 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.447

Safety Information

• RTECS: YJ7700000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only (US)

Product Information

• Purity: ≥90% (GC); ≥99%; ≥99.0% (GC)
• Grade: technical
• Linear Formula: [CH3(CH2)6COOCH2]2CHOCO(CH2)6CH3

DETAILS

MP Biomedicals - 05214015

MP Biomedicals Rare Chemical collection