tetradecanoyl tetradecanoate

• ChemBase ID: 131544
• Molecular Formular: C28H54O3
• Molecular Mass: 438.72656
• Monoisotopic Mass: 438.40729559
• SMILES: CCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C28H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)31-28(30)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
• InChIKey: RCRYHUPTBJZEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecanoyl tetradecanoate
• IUPAC Traditional name: tetradecanoic acid, anhydride
• Synonyms: Myristic anhydride; Tetradecanoic anhydride; 十四烷酸酐; 肉豆蔻酸酐

Database IDs

• CAS Number: 626-29-9
• EC Number: 210-941-0
• MDL Number: MFCD00056151
• PubChem SID: 162225822; 24864606
• PubChem CID: 69377

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.869063
• LogD (pH = 7.4): 10.869063
• Log P: 10.869063
• Molar Refractivity: 132.5578 cm^3
• Polarizability: 53.159733 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 26

PROPERTIES

Physical Property

• Melting Point: 53-55 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%; 95%
• Linear Formula: [CH3(CH2)12CO]2O

DETAILS

Sigma Aldrich - 394580

Packaging
10 g in glass bottle