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Benzene,1,2-dimethoxy-4-[1-(phenylsulfonyl)ethyl]- structure
Benzene,1,2-dimethoxy-4-[1-(phenylsulfonyl)ethyl]- structure

Benzene,1,2-dimethoxy-4-[1-(phenylsulfonyl)ethyl]-

Iupac Name:methyl hexadecanoate
CAS No.:112-39-0
Molecular Weight:270.457
1. Names and Identifiers
1.1 Name
Benzene,1,2-dimethoxy-4-[1-(phenylsulfonyl)ethyl]-
1.2 Synonyms

1,2-dimethoxy-4-[1-(phenylsulfonyl)ethyl]benzene 4-[1-(benzenesulfonyl)ethyl]-1,2-dimethoxybenzene AC1L6OKH AC1Q6UMA CTK5E0521 DTXSID70296953 NSC 112835 NSC 401564 nsc112835 nsc401564

1.3 CAS No.
112-39-0
1.4 CID
8181
1.5 EINECS(EC#)
305-633-9
1.6 Molecular Formula
C14H16N4O2 (isomer)
1.7 Inchi
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
1.8 InChkey
FLIACVVOZYBSBS-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC
1.10 Isomers Smiles
CCCCCCCCCCCCCCCC(=O)OC
2. 3D Conformer
3. Properties
3.1 Density
1.589
3.2 Melting Point
28℃
3.3 Boiling Point
428.9°C at 760 mmHg
3.4 Vapour
0.000149mmHg at 25°C
3.5 Refractive Index
n20/D 1.4512(lit.)
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:270.457g/mol
  • Molecular Formula:C14H16N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.9
  • Exact Mass:270.256
  • Monoisotopic Mass:270.256
  • Complexity:190
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • 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: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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