N-cyclohexyl-N-ethyl(ethylsulfanyl)formamide

• ChemBase ID: 157932
• Molecular Formular: C11H21NOS
• Molecular Mass: 215.35554
• Monoisotopic Mass: 215.1343853
• SMILES: CCN(C1CCCCC1)C(=O)SCC
• Canonical SMILES: CCN(C(=O)SCC)C1CCCCC1
• InChI: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
• InChIKey: DFCAFRGABIXSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-ethyl(ethylsulfanyl)formamide
• IUPAC Traditional name: cycloate
• Synonyms: S-Ethyl N-cyclohexyl-N-ethylthiocarbamate; Cycloate; S-乙基N-环己基-N-乙基硫代氨基甲酸酯; 灭草特

Database IDs

• CAS Number: 1134-23-2
• EC Number: 214-482-7
• MDL Number: MFCD00055341
• Beilstein Number: 2937178
• PubChem SID: 24868880; 162252068
• PubChem CID: 14337

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.200093
• LogD (pH = 7.4): 3.200093
• Log P: 3.200093
• Molar Refractivity: 62.7392 cm^3
• Polarizability: 24.572989 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: GU7200000
• 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: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• 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

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H21NOS

DETAILS

Sigma Aldrich - 45408

Legal Information
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