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2-(2-(2-Ethoxyethoxy) ethoxy)ethanamine structure
2-(2-(2-Ethoxyethoxy) ethoxy)ethanamine structure

2-(2-(2-Ethoxyethoxy) ethoxy)ethanamine

Iupac Name:sodium
2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]
benzimidazol-1-ide
CAS No.: 117976-90-6
Molecular Weight:381.42447
Modify Date.: 2022-04-10 01:51
1. Names and Identifiers
1.1 Name
2-(2-(2-Ethoxyethoxy) ethoxy)ethanamine
1.2 Synonyms

Ethanamine, 2-[2-(2-ethoxyethoxy)ethoxy]-

1.3 CAS No.
117976-90-6
1.4 CID
14720269
1.5 Molecular Formula
C33H40N4O9S2 (isomer)
1.6 Inchi
InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1
1.7 InChkey
KRCQSTCYZUOBHN-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]
1.9 Isomers Smiles
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]
2. Properties
3.1 Density
1.7±0.1 g/cm3 (Predicted)
3.1 Melting point
140-141℃ dec.
3.1 Precise Quality
381.11200
3.1 PSA
93.41000
3.1 logP
3.48420
3.1 Appearance
liquid
3. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 381.42447g/mol
  • Molecular Formula: C33H40N4O9S2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 381.11230696
  • Monoisotopic Mass: 381.11230696
  • Complexity: 446
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 81.5
  • Heavy Atom Count: 26
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADceB7MCBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgQAAAAADAzl3ga/1rYIFAqgAzRnZEDK2C1xMrAJ2CA+fJiMbuLkuZuWOCjvgBrI6CcQAAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
7. Realated Product Infomation