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Home> Hot Product Listed 1   > 1H-Azepine-1-acetamide,hexahydro-a-propyl-N-(2,4,6-trimethylphenyl)-
89778-27-8 structure

1H-Azepine-1-acetamide,hexahydro-a-propyl-N-(2,4,6-trimethylphenyl)-

Iupac Name:2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CAS No.:89778-27-8
EINECS(EC#): 607-704-2
Molecular Weight:598.089
Molecular Formula:C15H20O6 (isomer)
Names and Identifiers
Synonyms

1H-Azepine-1-acetamide, hexahydro-alpha-propyl-N-(2,4,6-trimethylphenyl)- 2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)pentanamide AC1MJA4Q alpha-Propyl-N-(2,4,6-trimethylphenyl)-1H-hexahydroazepine-1-acetamide BRN 4844855 LS-22802

Inchi
InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
InChkey
IWEQQRMGNVVKQW-OQKDUQJOSA-N
Canonical Smiles
CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Isomers Smiles
CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3.C(C(=O)O)C(CC
(=O)O)(C(=O)O)O
Properties
Density
0.933
Melting Point
158-164 oC
Boiling Point
360.6°Cat760mmHg
Refractive Index
1,416-1,418
Flash Point
°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-37/39
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:598.089g/mol
  • Molecular Formula:C15H20O6
  • Compound Is Canonicalized:True
  • Exact Mass:597.213
  • Monoisotopic Mass:597.213
  • Complexity:710
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:145A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgIACAAADEfhmEYyDoMABgCI AiDSCAICCAAgIAAIiAFOCogPJjaFMRqDeCCl4BEZqAfL5uAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:86-311-66561638
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-27-13407111142
  • Fax:86-27-13407111142
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
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  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-371-86658258
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