3-(dodec-1-en-1-yl)oxolane-2,5-dione

• ChemBase ID: 146376
• Molecular Formular: C16H26O3
• Molecular Mass: 266.37584
• Monoisotopic Mass: 266.18819469
• SMILES: CCCCCCCCCC/C=C/C1CC(=O)OC1=O
• Canonical SMILES: CCCCCCCCCC/C=C/C1CC(=O)OC1=O
• InChI: InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h11-12,14H,2-10,13H2,1H3
• InChIKey: WVRNUXJQQFPNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dodec-1-en-1-yl)oxolane-2,5-dione
• IUPAC Traditional name: dodecenylsuccinic anhydride
• Synonyms: DDSA; Dodecenylsuccinic anhydride, mixture of isomers; 十二烯基丁二酸酐，异构体混合物

Database IDs

• CAS Number: 26544-38-7
• EC Number: 247-781-6
• MDL Number: MFCD00036197
• PubChem SID: 162240574; 24868056
• PubChem CID: 6433892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8070087
• LogD (pH = 7.4): 4.8070087
• Log P: 4.8070087
• Molar Refractivity: 76.6337 cm^3
• Polarizability: 30.063887 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.005 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• RTECS: WN1300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C16H26O3

DETAILS

Sigma Aldrich - 443271

Packaging
1 L in poly bottle