1,3-bis(propanoyloxy)propan-2-yl propanoate

• ChemBase ID: 141226
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: CCC(=O)OCC(COC(=O)CC)OC(=O)CC
• Canonical SMILES: CCC(=O)OC(COC(=O)CC)COC(=O)CC
• InChI: InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3
• InChIKey: YZWRNSARCRTXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propanoyloxy)propan-2-yl propanoate
• IUPAC Traditional name: tripropionin
• Synonyms: Glyceryl tripropionate; Tripropionin; 甘油三丙酸酯; 三丙酸甘油酯

Database IDs

• CAS Number: 139-45-7
• EC Number: 205-365-1
• MDL Number: MFCD00027005
• PubChem SID: 162235461; 24901610
• PubChem CID: 8763
• FEMA ID: 3286
• Council of Europe Number: 10657
• Flavis Number: 9.263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5859698
• LogD (pH = 7.4): 1.5859698
• Log P: 1.5859698
• Molar Refractivity: 61.8513 cm^3
• Polarizability: 25.250114 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-176 °C/20 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Auto Ignition Point: 790 °F
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)
• Vapor Density: 8.95 (vs air)

Safety Information

• RTECS: YK6000000
• German water hazard class: 2
• Explode Limits: 0.8 %, 186 °F
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: FG; Halal; Kosher
• Linear Formula: (C2H5CO2CH2)2CH(O2CC2H5)

DETAILS

Sigma Aldrich - W328618

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum