(E)-[3-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate

• ChemBase ID: 158262
• Molecular Formular: C7H14N2O2S
• Molecular Mass: 190.26326
• Monoisotopic Mass: 190.0775987
• SMILES: CC(/C(=N/OC(=O)NC)/C)SC
• Canonical SMILES: CSC(/C(=N/OC(=O)NC)/C)C
• InChI: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)
• InChIKey: SFNPDDSJBGRXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[3-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate; [3-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate
• IUPAC Traditional name: butocarboxim; [3-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate
• Synonyms: 3-(Methylthio)-2-butanone O-[(methylamino)carbonyl]oxime; 3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime; Co 755; Drawin 50; Drawin 755; Butocarboxim; Butocarboxim; 丁酮威

Database IDs

• CAS Number: 34681-10-2
• EC Number: 252-139-3
• MDL Number: MFCD00055326
• PubChem SID: 162252398
• PubChem CID: 5360962

CALCULATED PROPERTIES

• Acid pKa: 14.32958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3310924
• LogD (pH = 7.4): 1.3311216
• Log P: 1.3311219
• Molar Refractivity: 49.7155 cm^3
• Polarizability: 19.349928 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EL9215000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 10-23/24/25-36-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H319-H331-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H14N2O2S

DETAILS

Sigma Aldrich - 36121

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - B690565

Butocarboxim is a systematic selectively acting insecticide with anticholinesterasic activity. Butocarboxim is used to control sucking pests such as mites, aphids, white flies as well as bees in agriculture.

REFERENCES

• Arzone, A. et al.: Apic. Mod., 68, 37 (1977)
• Oetting, R.E. et al.: J. Georg. Entomol. Soc., 17, 433 (1977)
• Vilarem, G. et al.: J. Agric. Food Chem., 37, 173 (1977)