3-methylbutyl (15N)nitrite

• ChemBase ID: 151100
• Molecular Formular: C5H11NO2
• Molecular Mass: 118.1397489
• Monoisotopic Mass: 118.07601349
• SMILES: CC(C)CCO[15N]=O
• Canonical SMILES: CC(CCO[15N]=O)C
• InChI: InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3/i6+1
• InChIKey: OWFXIOWLTKNBAP-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl (^1^5N)nitrite
• IUPAC Traditional name: 3-methylbutyl (^1^5N)nitrite
• Synonyms: Isopentyl nitrite-15N; Isoamyl nitrite-15N; 亚硝异戊酯-15N; 亚硝酸异戊酯-15N

Database IDs

• CAS Number: 120670-20-4
• MDL Number: MFCD01321409
• PubChem SID: 24872649; 162245258
• PubChem CID: 12200587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1550164
• LogD (pH = 7.4): 2.1550164
• Log P: 2.1550164
• Molar Refractivity: 31.6262 cm^3
• Polarizability: 11.716929 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99 °C(lit.)
• Flash Point: -20 °C; -4 °F
• Density: 0.879 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.386(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1113
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H331
• GHS Precautionary statements: P210-P261-P311
• RID/ADR: UN 1113 3/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 118.14 by atom % calculation
• Linear Formula: (CH3)2CHCH2CH2O15NO

DETAILS

Sigma Aldrich - 491268

Packaging
500 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.