4,4-dimethyl-3-oxopentanenitrile

• ChemBase ID: 81057
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N#CCC(=O)C(C)(C)C
• Canonical SMILES: N#CCC(=O)C(C)(C)C
• InChI: InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
• InChIKey: MXZMACXOMZKYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-3-oxopentanenitrile
• IUPAC Traditional name: 4,4-dimethyl-3-oxopentanenitrile
• Synonyms: 4,4-Dimethyl-3-oxopentanenitrile; Trimethylacetylacetonitrile; 4,4-Dimethyl-3-oxopentanenitrile; Pivaloylacetonitrile; 1-Cyano-3,3-dimethylbutan-2-one; 4,4-Dimethyl-3-oxopentanenitrile; Pivaloylacetonitrile; 三甲基乙酰腈; 新戊酰基乙腈; 4,4-二甲基-3-氧戊酰氰; 新戊酰基乙腈

Database IDs

• CAS Number: 59997-51-2
• EC Number: 262-017-1
• MDL Number: MFCD00010208
• Beilstein Number: 1746674
• PubChem SID: 162068176; 24887627; 24855876
• PubChem CID: 108871

CALCULATED PROPERTIES

• Acid pKa: 11.520012
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8559932
• LogD (pH = 7.4): 1.8559606
• Log P: 1.8559935
• Molar Refractivity: 35.2206 cm^3
• Polarizability: 13.540564 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69 °C; 66-69 °C(lit.); 66-70°C; 66-70°C
• Boiling Point: 125-126 °C/22 mmHg(lit.); 125-126°C/15mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• RTECS: SA2991000
• European Hazard Symbols: Toxic (T); X
• UN Number: 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22; 25
• Safety Statements: 36; 36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H312
• GHS Precautionary statements: P280-P301+P310-P302+P352-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: (CH3)3CCOCH2CN

DETAILS

Sigma Aldrich - 262382

Packaging
25, 100 g in poly bottle