butyl (9Z)-octadec-9-enoate

• ChemBase ID: 131977
• 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/b13-12-
• InChIKey: WIBFFTLQMKKBLZ-SEYXRHQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: butyl oleate
• Synonyms: Oleic acid butyl ester; Butyl oleate

Database IDs

• CAS Number: 142-77-8
• EC Number: 205-559-6
• MDL Number: MFCD00053819
• PubChem SID: 24897934; 162226254
• PubChem CID: 5354342

CALCULATED PROPERTIES

• Polarizability: 41.809475 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false
• 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

PROPERTIES

Physical Property

• Density: 0.88 g/mL at 25 °C(lit.)

Safety Information

• RTECS: RG3711000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~75%; ~99%