2-methylpropyl nitrate

• ChemBase ID: 151880
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: CC(C)CO[N+](=O)[O-]
• Canonical SMILES: CC(CO[N+](=O)[O-])C
• InChI: InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
• InChIKey: LNNXFUZKZLXPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl nitrate
• IUPAC Traditional name: isobutyl nitrate
• Synonyms: Isobutyl nitrate; 硝酸异丁酯

Database IDs

• CAS Number: 543-29-3
• EC Number: 208-842-2
• MDL Number: MFCD00010444
• PubChem SID: 162246026; 24870818
• PubChem CID: 10974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6506777
• LogD (pH = 7.4): 1.6506777
• Log P: 1.6506777
• Molar Refractivity: 28.6995 cm^3
• Polarizability: 10.810944 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123 °C(lit.)
• Flash Point: 21 °C; 69.8 °F
• Density: 1.015 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.402(lit.)

Safety Information

• European Hazard Symbols: Explosive (E); Harmful (Xn)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 1-5-10-20/21/22-36/37/38
• Safety Statements: 15-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 2
• Supplemental Hazard Statements: Explosive when dry.

Product Information

• Purity: 96%
• Linear Formula: (CH3)2CHCH2ONO2

DETAILS

Sigma Aldrich - 472697

Packaging
5, 25 mL in glass bottle