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Phenylmethyl 14-[(tetrahydro-2H-pyran-2-yl)oxy]-3,6,9,12-tetraoxatetradecanoate structure
Phenylmethyl 14-[(tetrahydro-2H-pyran-2-yl)oxy]-3,6,9,12-tetraoxatetradecanoate structure

Phenylmethyl 14-[(tetrahydro-2H-pyran-2-yl)oxy]-3,6,9,12-tetraoxatetradecanoate

Iupac Name:dimethyl-bis(prop-2-enyl)azanium;chloride
CAS No.:7398-69-8
Molecular Weight:161.67200
1. Names and Identifiers
1.1 Name
Phenylmethyl 14-[(tetrahydro-2H-pyran-2-yl)oxy]-3,6,9,12-tetraoxatetradecanoate
1.2 Synonyms

3,6,9,12-Tetraoxatetradecanoic acid, 14-[(tetrahydro-2H-pyran-2-yl)oxy]-, phenylmethyl ester

1.3 CAS No.
7398-69-8
1.4 CID
33286
1.5 Molecular Formula
C22H14N2O2 (isomer)
1.6 Inchi
InChI=1S/C8H16N.ClH/c1-5-7-9(3,4)8-6-2;/h5-6H,1-2,7-8H2,3-4H3;1H/q+1;/p-1
1.7 InChkey
GQOKIYDTHHZSCJ-UHFFFAOYSA-M
1.8 Canonical Smiles
C[N+](C)(CC=C)CC=C.[Cl-]
1.9 Isomers Smiles
C[N+](C)(CC=C)CC=C.[Cl-]
2. Properties
3.1 Melting point
140-148°C
3.1 Refractive index
n20/D 1.460
3.1 Precise Quality
161.09700
3.1 PSA
0.00000
3.1 logP
-1.56120
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26-S36
4.1 WGK Germany
1
4.1 RTECS
UC6660000
4. 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

5. Computational chemical data
  • Molecular Weight:161.67200g/mol
  • Molecular Formula:C22H14N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:161.0971272
  • Monoisotopic Mass:161.0971272
  • Complexity:91.1
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:0
  • Heavy Atom Count:10
  • 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:2
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