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N,N,N-triethyl-4-methylanilinium structure
N,N,N-triethyl-4-methylanilinium structure

N,N,N-triethyl-4-methylanilinium

Iupac Name:[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,
13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,
17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CAS No.:915-05-9
Molecular Weight:456.74338
1. Names and Identifiers
1.1 Name
N,N,N-triethyl-4-methylanilinium
1.2 Synonyms

(p-Tolyl)triethylammonium iodide 73637-01-1 AMMONIUM, (p-TOLYL)TRIETHYL-, IODIDE Benzenaminium, N,N,N-triethyl-4-methyl-, iodide Benzenaminium, N,N,N-triethyl-4-methyl-, iodide (9CI) Benzenaminium,N,N-triethyl-4-methyl-, iodide DTXSID50994440 N,N,N-triethyl-4-methylanilinium iodide NSC 97415 NSC97415 p-Tolyltriethylammonium iodide WLN: 2K2&2&R D1 &I

1.3 CAS No.
915-05-9
1.4 CID
5354503
1.5 Molecular Formula
C12H18N2O (isomer)
1.6 Inchi
InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
1.7 InChkey
PBWOIPCULUXTNY-LBKBYZTLSA-N
1.8 Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
1.9 Isomers Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C
2. Properties
3.1 Density
1.19
3.2 Melting Point
133 °C
3.3 Boiling Point
°Cat760mmHg
3.4 Refractive Index
1.512
3.5 Flash Point
280.8°C
3. 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

4. Computational chemical data
  • Molecular Weight:456.74338g/mol
  • Molecular Formula:C12H18N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:9.9
  • Exact Mass:456.396730897
  • Monoisotopic Mass:456.396730897
  • Complexity:737
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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