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Home> Hot Product Listed 1   > 1-(2,2-Dimethoxyethoxy)-4-(1,1-dimethylethyl)benzene
86123-11-7 structure

1-(2,2-Dimethoxyethoxy)-4-(1,1-dimethylethyl)benzene

Iupac Name:(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
CAS No.:86123-11-7
Molecular Weight:426.472
Molecular Formula:C16H20N2O3 (isomer)
Names and Identifiers
Synonyms

1-tert-butyl-4-(2,2-dimethoxyethoxy)benzene 2-[4-(1,1-dimethylethyl)phenoxy]-1,1-dimethoxyethane AC1MJ4YS AKOS015566751 benzene, 1-(2,2-dimethoxyethoxy)-4-(1,1-dimethylethyl)- DTXSID4072522 OR057405 p-tert-butyl(2,2-dimethoxyethoxy)benzene p-tert-butylphenoxyacetaldehyde dimethyl acetal RMRIGZDUZFDJNP-UHFFFAOYSA-N SCHEMBL7808845

Inchi
InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m1/s1
InChkey
MGHMWKZOLAAOTD-XMMPIXPASA-N
Canonical Smiles
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O
Isomers Smiles
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)[O-]
Properties
Density
0.887
Melting Point
182-185℃
Boiling Point
555.8°C at 760 mmHg
Refractive Index
29 ° (C=1, DMF)
Flash Point
271.3°C
Safety and Handling
Safety Statements
S22;S24/25
Transport
OTH
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:426.472g/mol
  • Molecular Formula:C16H20N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.1
  • Exact Mass:426.158
  • Monoisotopic Mass:426.158
  • Complexity:663
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.4A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAHgB9AAAHgAQCAAADSjhngY8yPLJlgCo AzT3XACCgCAxAiAI2aG4ZJkKIPLAkbGMYAhk1gHYyAeY2fKOgAAAAAASAAAAAAAAACQAAQAACAAA AA==
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