2-(3-methyl-3-nitrobutyl)-1,3-dioxolane

• ChemBase ID: 149932
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: CC(C)(CCC1OCCO1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C(CCC1OCCO1)(C)C
• InChI: InChI=1S/C8H15NO4/c1-8(2,9(10)11)4-3-7-12-5-6-13-7/h7H,3-6H2,1-2H3
• InChIKey: ONLCLPRCWSOGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-3-nitrobutyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(3-methyl-3-nitrobutyl)-1,3-dioxolane
• Synonyms: 2-(3-Methyl-3-nitrobutyl)-1,3-dioxolane; 2-(3-甲基-3-硝基丁基)-1,3-二氧戊环

Database IDs

• CAS Number: 57620-56-1
• MDL Number: MFCD00134245
• PubChem SID: 162244094; 24862336
• PubChem CID: 552563

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1257094
• Log P: 1.1257094
• Molar Refractivity: 46.1206 cm^3
• Polarizability: 18.130823 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1257094

PROPERTIES

Physical Property

• Boiling Point: 98-99 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H15NO4

DETAILS

Sigma Aldrich - 362867

Packaging
1, 5 g in glass bottle