1,3-bis(butanoyloxy)propan-2-yl butanoate

• ChemBase ID: 102805
• Molecular Formular: C15H26O6
• Molecular Mass: 302.36334
• Monoisotopic Mass: 302.17293855
• SMILES: CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
• Canonical SMILES: CCCC(=O)OC(COC(=O)CCC)COC(=O)CCC
• InChI: InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
• InChIKey: UYXTWWCETRIEDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(butanoyloxy)propan-2-yl butanoate
• IUPAC Traditional name: tributyrin
• Synonyms: Glyceryl tributyrate; 1,2,3-Tributyrylglycerol; Glycerol tributyrate; TRIBUTYRIN; Glyceryl tributyrate; Tributyrin; Glycerol tributyrate; Tributyrin; Butyrin; 丁酸-1,2,3-三丙酯; 三丁精; 三丁酸甘油酯; 甘油三丁酸酯; 甘油三丁酸酯; 三丁酸甘油酯

Database IDs

• CAS Number: 60-01-5
• EC Number: 200-451-5
• MDL Number: MFCD00009392
• Beilstein Number: 1714746
• Merck Index: 149620
• PubChem SID: 24847128; 24900938; 162089834; 24900545
• PubChem CID: 6050
• Chemspider ID: 5827
• FEMA ID: 2223
• Unique Ingredient Identifier: S05LZ624MF
• Wikipedia Title: Butyrin
• Council of Europe Number: 747
• Flavis Number: 9.211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9196758
• LogD (pH = 7.4): 2.9196758
• Log P: 2.9196758
• Molar Refractivity: 75.6543 cm^3
• Polarizability: 30.727415 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Oily liquid with bitter taste
• Melting Point: -75; -75°C; -75°C
• Boiling Point: 129-131 °C/0.03 mmHg(lit.); 287-288 °C(lit.); 305 - 310°C; 305-310°C; 307-308°C
• Flash Point: 173.8°C; 174 °C; 174°C(345°F); 345.2 °F
• Density: 1.032; 1.032 g/cm^3; 1.032 g/ml; 1.032 g/mL at 20 °C; 1.032 g/mL at 20 °C(lit.)
• Refractive Index: 1.4358; n20/D 1.435; n20/D 1.435(lit.)
• Organoleptic: caramel; creamy; fatty

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ET7350000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (184.1903)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥94.0% (GC); ≥98.5% (GC); ≥99%; 96-98%; 97%; 98%
• Grade: FG; Halal; puriss.; technical
• Linear Formula: (CH3CH2CH2COOCH2)2CHOCOCH2CH2CH3

DETAILS

MP Biomedicals - 02103111

Purity: 96-98%
1 ml = approx. 1.04 g

Sigma Aldrich - W222305

Biochem/physiol Actions
Taste at 30 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 113026

Packaging
50, 250 g in glass bottle