1,3-dioctadecylurea

• ChemBase ID: 138503
• Molecular Formular: C37H76N2O
• Molecular Mass: 565.01214
• Monoisotopic Mass: 564.59576506
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H76N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H2,38,39,40)
• InChIKey: AOZVWUCYHOWWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioctadecylurea
• IUPAC Traditional name: 1,3-dioctadecylurea
• Synonyms: 1,3-Dioctadecylurea; 1,3-二十八烷基尿素

Database IDs

• CAS Number: 4051-66-5
• MDL Number: MFCD00074878
• PubChem SID: 162232758; 24859709
• PubChem CID: 4192831

CALCULATED PROPERTIES

• Acid pKa: 15.641724
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 14.179239
• LogD (pH = 7.4): 14.179239
• Log P: 14.179239
• Molar Refractivity: 179.5112 cm^3
• Polarizability: 71.31354 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 110-112 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)17NHCONH(CH2)17CH3

DETAILS

Sigma Aldrich - 328030

Packaging
5 g in glass bottle