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Home> Encyclopedia >   /  Other Inorganic Salts  /  Food Additives  /  Pharmaceutical Intermediates  /  Sweeteners  /  Organic Intermediate
MOLPORT-009-746-340 structure
MOLPORT-009-746-340 structure

MOLPORT-009-746-340

Iupac Name:(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CAS No.:50-99-7
Molecular Weight:180.156
1. Names and Identifiers
1.1 Name
MOLPORT-009-746-340
1.2 Synonyms

2-fluoro-n-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide AKOS024524265 F5857-4338 MCULE-8314785090 VU0525368-1

1.3 CAS No.
50-99-7
1.4 CID
107526
1.5 Molecular Formula
C14H9NO6 (isomer)
1.6 Inchi
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
1.7 InChkey
GZCGUPFRVQAUEE-SLPGGIOYSA-N
1.8 Canonical Smiles
C(C(C(C(C(C=O)O)O)O)O)O
1.9 Isomers Smiles
C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O
2. Properties
3.1 Melting point
146℃
3.1 Refractive index
1.573
3.1 Vapour pressure
8.0X10-14 mm Hg at 25 °C /extrapolated from a higher solid-phase temperature range/
3.1 Precise Quality
180.06300
3.1 PSA
118.22000
3.1 logP
-3.37880
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
LZ6600000
4. 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

5. Computational chemical data
  • Molecular Weight:180.156g/mol
  • Molecular Formula:C14H9NO6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:180.06338810
  • Monoisotopic Mass:180.06338810
  • Complexity:138
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:118
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:4
  • 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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