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

• ChemBase ID: 77701
• Molecular Formular: C16H26O3
• Molecular Mass: 266.37584
• Monoisotopic Mass: 266.18819469
• SMILES: O1C(=O)C(CC1=O)C/C=C/CCCCCCCCC
• Canonical SMILES: CCCCCCCCC/C=C/CC1CC(=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/h10-11,14H,2-9,12-13H2,1H3
• InChIKey: UYCICMIUKYEYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dodec-2-en-1-yl)oxolane-2,5-dione; 3-[(2E)-dodec-2-en-1-yl]oxolane-2,5-dione
• IUPAC Traditional name: 3-(dodec-2-en-1-yl)oxolane-2,5-dione; 3-[(2E)-dodec-2-en-1-yl]oxolane-2,5-dione
• Synonyms: 3-[(2E)-Dodec-2-en-1-yl]dihydrofuran-2,5-dione; [(2E)-Dodec-2-en-1-yl]succinic anhydride; (2-Dodecen-1-yl)succinic anhydride; n-DODECENYLSUCCINIC ANHYDRIDE; 十二烯基丁二酸酐

Database IDs

• CAS Number: 19780-11-1; 26544-38-7
• EC Number: 243-296-9
• MDL Number: MFCD00005528
• PubChem SID: 24867687; 24893659; 162042572
• PubChem CID: 5362708

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

• Melting Point: ~45 °C; 41-43 °C(lit.); 41-43°C
• Boiling Point: 180-18°C/5mm; 180-182 °C/5 mmHg(lit.)
• Flash Point: 178 °C; 352.4 °F
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 9.2 (vs air)

Safety Information

• Storage Warning: Irritant/Moisture Sensitive
• RTECS: WN1225000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~95% (titration); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C16H26O3

DETAILS

Sigma Aldrich - D221902

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 44161

Packaging
250 g in glass bottle