N-butyl-N-ethyl(propylsulfanyl)formamide

• ChemBase ID: 157434
• Molecular Formular: C10H21NOS
• Molecular Mass: 203.34484
• Monoisotopic Mass: 203.1343853
• SMILES: CCCCN(CC)C(=O)SCCC
• Canonical SMILES: CCCCN(C(=O)SCCC)CC
• InChI: InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3
• InChIKey: SGEJQUSYQTVSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-ethyl(propylsulfanyl)formamide
• IUPAC Traditional name: pebulate
• Synonyms: Pebulat; 克草猛

Database IDs

• CAS Number: 1114-71-2
• EC Number: 214-215-4
• MDL Number: MFCD00078726
• Beilstein Number: 1933846
• PubChem SID: 24862273; 162251571
• PubChem CID: 14215

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.247244
• LogD (pH = 7.4): 3.247244
• Log P: 3.247244
• Molar Refractivity: 60.1226 cm^3
• Polarizability: 23.460638 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EZ0400000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 23-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H21NOS

DETAILS

Sigma Aldrich - 36188

Legal Information
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