N,N-diethyl-3-methylbenzamide

• ChemBase ID: 107238
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: CCN(CC)C(=O)c1cccc(C)c1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C)CC
• InChI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
• InChIKey: MMOXZBCLCQITDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-methylbenzamide
• IUPAC Traditional name: DETA
• Synonyms: N,N-Diethyl-3-methylbenzamide; DEET; N,N-Diethyl-m-toluamide; m-Toluic acid diethylamide; N,N-Diethyl-3-methylbenzamide; N,N-DIETHYL-m-TOLUAMIDE; N,N-Diethyl-m-toluamide; DEET; DEET; N,N-Diethyl-m-toluamide; 250MG - N,N-Diethyl-m-toluamide; N,N-Diethyl-3-methylbenzamide; 3-Methyl-N,N-diethylbenzamide; M-Det; m-DETA; m-Delphene; ENT 22542; Dieltamid; Flypel; Metadelphene; N,N-二乙基-间甲苯酰胺; 间甲苯酸二乙胺; N,N-二乙基-3-甲基苯甲酰胺; N,N-二乙基间甲苯酰胺; N,N-二乙基间甲苯酰胺

Database IDs

• CAS Number: 134-62-3
• EC Number: 205-149-7
• MDL Number: MFCD00009046
• Beilstein Number: 2046711
• Merck Index: 142856
• PubChem SID: 24893319; 24899307; 24862517; 24867898; 162093365; 24859526
• PubChem CID: 4284
• ATC CODE: QP53GX01
• CHEMBL: 1453317
• Chemspider ID: 4133
• KEGG ID: D02379
• Unique Ingredient Identifier: FB0C1XZV4Y
• Wikipedia Title: DEET

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4982753
• LogD (pH = 7.4): 2.4982755
• Log P: 2.4982755
• Molar Refractivity: 59.4682 cm^3
• Polarizability: 22.294565 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Colorless Liquid
• Melting Point: -45°C
• Boiling Point: 110-112°C/1mm; 111 °C/1 mmHg; 160 °C/19 mmHg(lit.); 288-292 °C
• Flash Point: 145°C(293°F); 203 °F; 95 °C
• Density: 0.997; 0.998 g/mL; 0.998 g/mL at 20 °C(lit.)
• Refractive Index: 1.5230; n20/D 1.523; n20/D 1.523(lit.)
• Vapor Pressure: <0.01 mmHg ( 25 °C)
• Vapor Density: 6.7 (vs air)

Safety Information

• Storage Condition: Refrigerator
• RTECS: XS3675000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/38-52/53; R:22-36/38; R23 R24 R25
• Safety Statements: 61
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H412
• GHS Precautionary statements: P273-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 250 mg
• Linear Formula: CH3C6H4CON(C2H5)2
• Empirical Formula (Hill Notation): C12H17NO

DETAILS

MP Biomedicals - 05203013

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D100951

Packaging
100, 500 g in glass bottle
2 kg in glass bottle

Sigma Aldrich - 36542

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

Toronto Research Chemicals - D228500

Insect repellent.

REFERENCES

• Gilbert, I.H., et al.: J. Econ. Entomol., 48, 741 (1955)
• Ambrose, A.M., et al.: Toxicol. Appl. Pharmacol., 1, 97 (1955)
• Blomquist, L., Acta Pharmacol. Toxicol., 41, 235 (1955)
• Yeung, J.M., et al.: Drug Metab. Dispos., 16, 600 (1955)