2,3-dihydroxypropyl decanoate

• ChemBase ID: 132636
• Molecular Formular: C13H26O4
• Molecular Mass: 246.34314
• Monoisotopic Mass: 246.18310931
• SMILES: CCCCCCCCCC(=O)OCC(CO)O
• Canonical SMILES: CCCCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3
• InChIKey: LKUNXBRZDFMZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl decanoate
• IUPAC Traditional name: 2,3-dihydroxypropyl decanoate
• Synonyms: Monocaprin; 1-Decanoyl-rac-glycerol

Database IDs

• CAS Number: 26402-22-2
• EC Number: 247-667-6
• MDL Number: MFCD00056656
• PubChem SID: 162226913
• PubChem CID: 92926

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4146278
• LogD (pH = 7.4): 2.4146276
• Log P: 2.4146278
• Molar Refractivity: 66.5015 cm^3
• Polarizability: 26.693409 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: ≥99%