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Home> Hot Product Listed D   > denatonium saccharide
81103-11-9 structure

denatonium saccharide

Iupac Name:(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CAS No.:81103-11-9
Molecular Weight:747.964
Molecular Formula:C21H19N3O4 (isomer)
Names and Identifiers
Synonyms

[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium [2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate 1,1-dioxo-1,2-benzothiazol-3-olate A843646 AC1L21W8 Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, salt with 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (1:1) benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium LS-30557 ST51053499 UNII-G2NT7SMW7M

Inchi
InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChkey
AGOYDEPGAOXOCK-KCBOHYOISA-N
Canonical Smiles
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
Isomers Smiles
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H]
(C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H]
(C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
Properties
Melting Point
217-220℃
Refractive Index
-92 ° (C=1, CHCl3)
Flash Point
338.311°C
HS Code
29419000
Safety and Handling
Risk Statements
R22
Safety Statements
26-36
Transport
MAC
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 81103-11-9 EC: denatonium saccharide ·ECHA C&L Inventory for CAS: CAS: 81103-11-9 EC: denatonium saccharide
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

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:747.964g/mol
  • Molecular Formula:C21H19N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:747.477
  • Monoisotopic Mass:747.477
  • Complexity:1190
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:183A^2
  • Heavy Atom Count:52
  • Defined Atom Stereocenter Count:18
  • 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: AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABgAI AICQCAAAAAAAAAAAAAEIAAATEBYAgAAmQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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