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Benzenemethanol, 2-(dimethylamino)-α-methyl-, (αR)- structure
Benzenemethanol, 2-(dimethylamino)-α-methyl-, (αR)- structure

Benzenemethanol, 2-(dimethylamino)-α-methyl-, (αR)-

Iupac Name:[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexoxy]oxan-3-yl] acetate
CAS No.: 29202-64-0
Molecular Weight:620.55
Modify Date.: 2021-08-10 18:30
1. Names and Identifiers
1.1 Name
Benzenemethanol, 2-(dimethylamino)-α-methyl-, (αR)-
1.2 CAS No.
29202-64-0
1.3 CID
21115602
1.4 Molecular Formula
C7H10OS (isomer)
1.5 Inchi
InChI=1S/C26H36O17/c1-11-21(39-14(4)30)24(42-17(7)33)25(43-18(8)34)26(36-11)35-10-20(38-13(3)29)23(41-16(6)32)22(40-15(5)31)19(9-27)37-12(2)28/h9,11,19-26H,10H2,1-8H3/t11-,19-,20+,21-,22+,23+,24+,25+,26+/m0/s1
1.6 InChkey
OKQBJGPZGUMMEZ-BLPUGYGOSA-N
1.7 Canonical Smiles
CC1C(C(C(C(O1)OCC(C(C(C(C=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
1.8 Isomers Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
2. Properties
3.1 Melting point
168-171°C
3.1 Boiling point
355.4±32.0 °C(Predicted)
3.1 Refractive index
1.504
3.1 Precise Quality
620.19500
3.1 PSA
219.63000
3.1 logP
-0.53140
3. Safety and Handling
4.1 Safety Statements
safetyDesc
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight: 620.55g/mol
  • Molecular Formula: C7H10OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: _0.5
  • Exact Mass: 620.19524968
  • Monoisotopic Mass: 620.19524968
  • Complexity: 1050
  • Rotatable Bond Count: 21
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 17
  • Topological Polar Surface Area: 220
  • Heavy Atom Count: 43
  • 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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