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Benzoic acid,3,4,5-trihydroxy-, 2-ethylhexyl ester structure
Benzoic acid,3,4,5-trihydroxy-, 2-ethylhexyl ester structure

Benzoic acid,3,4,5-trihydroxy-, 2-ethylhexyl ester

Iupac Name:methyl
(1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,
11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CAS No.:131-01-1
Molecular Weight:578.65272
1. Names and Identifiers
1.1 Name
Benzoic acid,3,4,5-trihydroxy-, 2-ethylhexyl ester
1.2 Synonyms

2-ethylhexyl 3,4,5-trihydroxybenzoate 2-ethylhexyl gallate 3,4,5-Trihydroxybenzoic acid 2-ethylhexyl ester Benzoic acid, 3,4,5-trihydroxy-, 2-ethylhexyl ester ETHYLHEXYL GALLATE

1.3 CAS No.
131-01-1
1.4 CID
8550
1.5 Molecular Formula
C21H23CLN6O8 (isomer)
1.6 Inchi
InChI=1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
1.7 InChkey
CVBMAZKKCSYWQR-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
1.9 Isomers Smiles
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
2. 3D Conformer
3. Properties
3.1 Melting Point
228-232
3.2 Boiling Point
°Cat760mmHg
3.3 Vapour
3.87E-18mmHg at 25°C
3.4 Refractive Index
1.625
4. Safety and Handling
4.1 Safety Statements
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. Experimental reproductive effects. Questionable human carcinogen producing skin tumors. When heated to decomposition it emits toxic fumes of NOx.
5. 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

6. Computational chemical data
  • Molecular Weight:578.65272g/mol
  • Molecular Formula:C21H23CLN6O8
  • XLogP3-AA:4.1
  • Exact Mass:578.262816
  • Monoisotopic Mass:578.262816
  • Complexity:953
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:109
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:6
  • 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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