(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate

• ChemBase ID: 139214
• Molecular Formular: C27H52O5
• Molecular Mass: 456.69878
• Monoisotopic Mass: 456.38147476
• SMILES: CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)CO
• InChI: InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m1/s1
• InChIKey: OQQOAWVKVDAJOI-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate
• IUPAC Traditional name: (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate
• Synonyms: (R)-1,2-Dilaurin; (R)-Glycerol 1,2-dilaurate; 2,3-Dilauroyl-sn-glycerol; (R)-1,2-二月桂精; (R)-甘油 1,2-二月桂酸酯; 2,3-二月桂酰-sn-甘油

Database IDs

• CAS Number: 61475-84-1
• MDL Number: MFCD00674509
• Beilstein Number: 1807483
• PubChem SID: 162233462
• PubChem CID: 10456782

CALCULATED PROPERTIES

• Molar Refractivity: 130.8909 cm^3
• Polarizability: 52.60437 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false
• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.446545
• LogD (pH = 7.4): 8.446545
• Log P: 8.446545

PROPERTIES

Physical Property

• Melting Point: 45-49 °C(lit.)
• Optical Rotation: [α]20/D +3.5±1°, c = 3% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C27H52O5