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Home> Hot Product Listed M   > MOLPORT-009-025-054
13035-61-5 structure

MOLPORT-009-025-054

Iupac Name:[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CAS No.:13035-61-5
Molecular Weight:318.278
Molecular Formula:C13H17CLN2O3 (isomer)
Names and Identifiers
Synonyms

3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]-n-[2-methyl-6-(propan-2-yl)phenyl]benzamide MCULE-8893117281 Z26401777

Inchi
InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChkey
IHNHAHWGVLXCCI-FDYHWXHSSA-N
Canonical Smiles
CC(=O)OCC1C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C
Properties
Melting Point
79-84℃
Vapour
3.76E-06mmHg at 25°C
Refractive Index
-14.5 ° (C=5, MeOH)
Alpha
-15.4 o (C=7, MEOH)
HS Code
29400090
Safety and Handling
Risk Statements
36/37/38
Safety Statements
S24/25
Transport
40kgs
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:318.278g/mol
  • Molecular Formula:C13H17CLN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.7
  • Exact Mass:318.095
  • Monoisotopic Mass:318.095
  • Complexity:458
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:114A^2
  • Heavy Atom Count:22
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBwPAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAI AACQCAAAAAAAAAAAAAAAAAARAAIAAAAiAAAFAAAGAADAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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