butyl octadec-9-enoate

• ChemBase ID: 105963
• Molecular Formular: C22H42O2
• Molecular Mass: 338.56768
• Monoisotopic Mass: 338.31848058
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCCCC
• InChI: InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3
• InChIKey: WIBFFTLQMKKBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl octadec-9-enoate
• IUPAC Traditional name: butyl octadec-9-enoate
• Synonyms: Butyl oleate; OLEIC ACID BUTYL ESTER

Database IDs

• CAS Number: 142-77-8
• EC Number: 205-559-6
• PubChem SID: 162092972
• PubChem CID: 5462825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.253592
• LogD (pH = 7.4): 8.253592
• Log P: 8.253592
• Molar Refractivity: 106.0449 cm^3
• Polarizability: 41.809475 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.88 g/ml

Safety Information

• Storage Condition: 0°C
• RTECS: RG3711000

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02195357

Purity: 99+%
1 ml = approx. 0.88 g