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

• ChemBase ID: 150422
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: CCCCC/C=C/CC1CC(=O)OC1=O
• Canonical SMILES: CCCCC/C=C/CC1CC(=O)OC1=O
• InChI: InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3
• InChIKey: WSGFXVFLWVXTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oct-2-en-1-yl)oxolane-2,5-dione
• IUPAC Traditional name: 3-(oct-2-en-1-yl)oxolane-2,5-dione
• Synonyms: 2-Octen-1-ylsuccinic anhydride, mixture of cis and trans; 2-辛烯基琥珀酸酐，顺反异构体混合物

Database IDs

• CAS Number: 42482-06-4
• MDL Number: MFCD00047133
• PubChem SID: 24865909; 162244583
• PubChem CID: 5362689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0287342
• LogD (pH = 7.4): 3.0287342
• Log P: 3.0287342
• Molar Refractivity: 58.2297 cm^3
• Polarizability: 22.704977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-12 °C(lit.)
• Boiling Point: 168 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4694(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: 97%
• Empirical Formula (Hill Notation): C12H18O3

DETAILS

Sigma Aldrich - 416487

Packaging
100 mL in poly bottle