N,N-dipropyl(ethylsulfanyl)formamide

• ChemBase ID: 158206
• Molecular Formular: C9H19NOS
• Molecular Mass: 189.31826
• Monoisotopic Mass: 189.11873523
• SMILES: CCCN(CCC)C(=O)SCC
• Canonical SMILES: CCCN(C(=O)SCC)CCC
• InChI: InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
• InChIKey: GUVLYNGULCJVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dipropyl(ethylsulfanyl)formamide
• IUPAC Traditional name: torbin
• Synonyms: S-Ethyl-N,N-dipropylthiocarbamate; EPTC; S-Ethyl-N,N-dipropylthiocarbamate; S-乙基-N,N-二丙基硫代氨基甲酸酯; S-乙基-N,N-二丙基硫代氨基甲酸酯

Database IDs

• CAS Number: 759-94-4
• EC Number: 212-073-8
• MDL Number: MFCD00053780
• Beilstein Number: 1762751
• PubChem SID: 162252342; 24868955; 24899239
• PubChem CID: 12968

CALCULATED PROPERTIES

• Molar Refractivity: 55.5216 cm^3
• Polarizability: 21.618032 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8026752
• LogD (pH = 7.4): 2.8026752
• Log P: 2.8026752

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: FA4550000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 23
• 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

Pharmacology Properties

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

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C9H19NOS

DETAILS

Sigma Aldrich - 45469

Legal Information
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