({[3-(dimethylamino)propyl]imino}methylidene)(ethyl)amine

• ChemBase ID: 125156
• Molecular Formular: C8H17N3
• Molecular Mass: 155.24068
• Monoisotopic Mass: 155.14224756
• SMILES: N(=C=NCCCN(C)C)CC
• Canonical SMILES: CCN=C=NCCCN(C)C
• InChI: InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3
• InChIKey: LMDZBCPBFSXMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[3-(dimethylamino)propyl]imino}methylidene)(ethyl)amine
• IUPAC Traditional name: ({[3-(dimethylamino)propyl]imino}methylidene)(ethyl)amine
• Synonyms: 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide; EDC; WSC; N-Ethyl-N′-(3-dimethylaminopropyl)carbodiimide; N-(3-Dimethylaminopropyl)-N′-ethylcarbodiimide; N-Ethyl-N'-(3-dimethylaminopropyl)carbodiimide; 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide; N-乙基-N′-(3-二甲基氨丙基)碳二亚胺; 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺; 1-(3-二甲基氨丙基)-3-乙基碳酰亚胺

Database IDs

• CAS Number: 1892-57-5
• EC Number: 217-579-2
• MDL Number: MFCD00044916
• Beilstein Number: 507429
• PubChem SID: 162219506; 24864550
• PubChem CID: 15908
• Chemspider ID: 15119
• Wikipedia Title: 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7715313
• LogD (pH = 7.4): -1.5289264
• Log P: 0.62913024
• Molar Refractivity: 47.9251 cm^3
• Polarizability: 18.138767 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-68°C/1mm
• Flash Point: >110°C(230°F)
• Density: 0.877 g/mL at 20 °C(lit.); 0.885
• Refractive Index: 1.4610; n20/D 1.461

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34-42/43; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H334-H314-H318; H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (T); 98%
• Empirical Formula (Hill Notation): C8H17N3

DETAILS

Sigma Aldrich - 39391

Packaging
10 mL in glass bottle
50 mL in Sure/Seal™
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 39391.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• Free base form of 'Water-soluble' carbodiimide. For applications see following entry. In the presence of CuCl₂, (E)- or (Z)-2-substituted 3-hydroxy-3-phenylpropionate esters can be dehydrated stereoselectively to the corresponding (E) or (Z)-cinnamates: Tetrahedron Lett., 40, 5019 (1999).