2,3-dihydroxypropyl octadec-9-enoate

• ChemBase ID: 102879
• Molecular Formular: C21H40O4
• Molecular Mass: 356.5399
• Monoisotopic Mass: 356.29265976
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CO
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C21H40O4/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/h9-10,20,22-23H,2-8,11-19H2,1H3
• InChIKey: RZRNAYUHWVFMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl octadec-9-enoate
• IUPAC Traditional name: 2,3-dihydroxypropyl octadec-9-enoate
• Synonyms: Monoolein; 1-(cis-9-Octadecenoyl)-rac-glycerol; rac-Glycerol 1-monooleate; DL-α-Monoolein; Glyceryl cis-9-octadecenoate; GLYCERYL MONOOLEATE; 1-MONOOLEOYL-rac-GLYCEROL; DL-α-Monoolein; 1-Oleoyl-rac-glycerol; 1-(顺式-9-油酰基)-rac-甘油; rac-甘油 1-单油酸酯; DL-α-甘油单油酸酯; 甘油单油酸酯; 顺式-9-油酸甘油酯; 1-油酰基-rac-甘油

Database IDs

• CAS Number: 111-03-5; 25496-72-4
• EC Number: 203-827-7; 247-038-6
• MDL Number: MFCD00042735
• Beilstein Number: 1728976
• PubChem SID: 162088775; 24873291
• PubChem CID: 5364833

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.6092553
• LogD (pH = 7.4): 5.6092553
• Log P: 5.609256
• Molar Refractivity: 104.4261 cm^3
• Polarizability: 41.16768 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble50 mg/mL, clear, colorless
• Melting Point: 35.5°C; 35-37 °C
• Boiling Point: 239°C
• Flash Point: 154 °C; 180°C; 309.2 °F
• Density: 0.942 g/ml

Safety Information

• Storage Condition: 0°C
• RTECS: RK1300000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~40% (TLC); ~99%; ≥99.0% (TLC)
• Grade: technical
• Description: non-ionic
• Impurities: 15-40% diglyceride; 15-40% triglyceride
• Linear Formula: CH3(CH2)7CH=CH(CH2)7COOCH2CHOHCH2OH

DETAILS

MP Biomedicals - 02195331

Purity: ~99%
Monoglyceride Lipid

Sigma Aldrich - 49960

Packaging
1 kg in glass bottle
250 g in glass bottle