1,3-bis(heptanoyloxy)propan-2-yl heptanoate

• ChemBase ID: 107509
• Molecular Formular: C24H44O6
• Molecular Mass: 428.60256
• Monoisotopic Mass: 428.31378913
• SMILES: CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC
• Canonical SMILES: CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC
• InChI: InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3
• InChIKey: PJHKBYALYHRYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(heptanoyloxy)propan-2-yl heptanoate
• IUPAC Traditional name: triheptanoin
• Synonyms: GLYCERYL TRIHEPTANOATE; Triheptanoin; Trioenanthin; 1,2,3-Trienanthoylglycerol; Glycerol triheptanoate; Triheptanoin; Glycerol trienanthate; 1,2,3-三庚酰甘油; 三庚精; 甘油三庚酸酯; 三庚酸甘油酯

Database IDs

• CAS Number: 620-67-7
• EC Number: 210-647-2
• MDL Number: MFCD00042910
• Beilstein Number: 1807724
• PubChem SID: 162093486; 24889742
• PubChem CID: 69286
• Wikipedia Title: Triheptanoin

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9207935
• LogD (pH = 7.4): 6.9207935
• Log P: 6.9207935
• Molar Refractivity: 117.0633 cm^3
• Polarizability: 47.23721 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.966 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.444

Safety Information

• RTECS: MB2660000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 38
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥94%; ≥94% (TLC)
• Linear Formula: [CH3(CH2)5COOCH2]2CHOCO(CH2)5CH3