propyl N-[3-(dimethylamino)propyl]carbamate

• ChemBase ID: 129124
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: O=C(OCCC)NCCCN(C)C
• Canonical SMILES: CCCOC(=O)NCCCN(C)C
• InChI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
• InChIKey: WZZLDXDUQPOXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl N-[3-(dimethylamino)propyl]carbamate
• IUPAC Traditional name: propamocarb
• Synonyms: Propamocarb; Propamocarb; N-[3-(Dimethylamino)propyl]carbamic Acid Propyl Ester; SN 39744 N-(γ-Dimethylaminopropyl)carbamic Acid Propyl Ester; Plantacur; Plantacur E; 霜霉威

Database IDs

• CAS Number: 24579-73-5
• MDL Number: MFCD00078717
• Beilstein Number: 2080745
• PubChem SID: 162223423; 24869170
• PubChem CID: 32490
• Chemspider ID: 30114
• Wikipedia Title: Propamocarb

CALCULATED PROPERTIES

• Acid pKa: 16.18004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5532193
• LogD (pH = 7.4): -1.1219842
• Log P: 0.7706135
• Molar Refractivity: 53.1433 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F; 109.1°C
• Density: 0.957g cm^-3

Safety Information

• RTECS: EZ8857000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Xn
• 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
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H20N2O2

DETAILS

Sigma Aldrich - 45638

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

Toronto Research Chemicals - P758460

Carbamate fungicide used in the agriculture industry

REFERENCES

• Judelson, H., et al.: Mol. Plant Pathol., 7, 17 (2005)
• Grunwald, N., et al.: Phytopathol., 96, 1397 (2005)
• Celik, L., et al.: Chem. Res. Toxicol., 21, 2195 (2005)