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Home> Hot Product Listed S   > SCHEMBL5870619
154-17-6 structure

SCHEMBL5870619

Iupac Name:(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal
CAS No.:154-17-6
Molecular Weight:164.16
Molecular Formula:C14H19N3O3 (isomer)
Names and Identifiers
Synonyms

benzenesulfonic acid,4-methyl-,(2-methylphenyl)met benzenesulfonic acid,4-methyl-,(2-methylphenyl)methyl ester SC-61628

Inchi
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
InChkey
VRYALKFFQXWPIH-PBXRRBTRSA-N
Canonical Smiles
C(C=O)C(C(C(CO)O)O)O
Isomers Smiles
C1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
Properties
Melting Point
146-147 °C(lit.)
Vapour
1.8E-08mmHg at 25°C
Refractive Index
46.5 ° (C=1, H2O)
Alpha
45.5 o (C=2, H2O)
Safety and Handling
Risk Statements
20/21/22-36/37/38
Safety Statements
24/25-37/39-36-26
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 154-17-6 EC: SCHEMBL5870619 ·ECHA C&L Inventory for CAS: CAS: 154-17-6 EC: SCHEMBL5870619
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

Computational chemical data
  • Molecular Weight:164.16g/mol
  • Molecular Formula:C14H19N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:164.068
  • Monoisotopic Mass:164.068
  • Complexity:116
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:98A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:3
  • 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: AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAI AAgQgAAAAAAAAAAAAAEAAAABEBYAAAAAQAAFIAABAAHKTABAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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