3-hydroxy-3-methylbutanenitrile

• ChemBase ID: 71916
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N#CCC(O)(C)C
• Canonical SMILES: N#CCC(O)(C)C
• InChI: InChI=1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3
• InChIKey: CWPMDJFBWQJRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-methylbutanenitrile
• IUPAC Traditional name: 3-hydroxy-3-methylbutanenitrile
• Synonyms: 3-Hydroxy-3-methylbutanenitrile; β-Hydroxyisovaleronitrile; 3-Hydroxy-3-methylbutyronitrile; β-羟基异戊腈; 3-羟基-3-甲基丁腈

Database IDs

• CAS Number: 13635-04-6
• MDL Number: MFCD00043123
• Beilstein Number: 1738209
• PubChem SID: 24879535; 162037234
• PubChem CID: 4568795

CALCULATED PROPERTIES

• Acid pKa: 14.760516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.048480466
• LogD (pH = 7.4): -0.048480485
• Log P: -0.048480466
• Molar Refractivity: 27.0816 cm^3
• Polarizability: 10.412203 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116 °C/30 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.959 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.430

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: HOC(CH3)2CH2CN

DETAILS

Sigma Aldrich - 55624

Packaging
10, 50 mL in glass bottle