2,3-dihydroxypropyl octadecanoate

• ChemBase ID: 105958
• Molecular Formular: C21H42O4
• Molecular Mass: 358.55578
• Monoisotopic Mass: 358.30830982
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
• InChIKey: VBICKXHEKHSIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl octadecanoate
• IUPAC Traditional name: glyceryl stearate
• Synonyms: 1-Monooctadecanoyl-rac-glycerol; rac-Glycerol 1-stearate; DL-α-Stearin; 1-Stearoyl-rac-glycerol; GLYCERYL MONOSTEARATE; Glycerol monostearate, purified; Glyceryl monostearate; Glycerin monostearate; GMS; Glycerol monostearate; Monostearin; 1-MONOSTEAROYL-rac-GLYCEROL; 单硬脂酸甘油酯, 精制

Database IDs

• CAS Number: 123-94-4; 31566-31-1; 22610-63-5
• EC Number: 204-664-4; 250-705-4
• MDL Number: MFCD00036186
• Beilstein Number: 1728685
• Merck Index: 144489
• PubChem SID: 24896595; 162094221; 24888428
• PubChem CID: 24699
• CHEMBL: 255696
• Chemspider ID: 23095
• KEGG ID: D01947
• Wikipedia Title: Glycerol_monostearate

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.971177
• LogD (pH = 7.4): 5.971177
• Log P: 5.971177
• Molar Refractivity: 103.3095 cm^3
• Polarizability: 41.40864 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in hot ethanol, diethyl ether, benzene, acetone, mineral or fixed oils, insoluble in water; Soluble in hot organic solvents
• Apperance: Powder; white, yellowish
• Melting Point: 56°C; 58 - 59°C (136.4 - 138.2°F); 78-81 °C
• Boiling Point: 238 - 240°C (460.4 - 464°F); 238°C
• Flash Point: 230°C (446°F) (open cup)
• Density: 0.97; 0.98 g/ml

Safety Information

• Storage Condition: -20°C, Store Under Nitrogen
• RTECS: RG1925000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%; ≥99%; ≥99.0% (TLC)
• Grade: puriss.
• Linear Formula: CH3(CH2)16COOCH2CH(OH)CH2OH

DETAILS

MP Biomedicals - 02195334

Purity: ~99%
Monoglyceride Lipid