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Home> Hot Product Listed M   > MOLPORT-009-544-666
8001-79-4 structure

MOLPORT-009-544-666

Iupac Name:2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate
CAS No.:8001-79-4
Molecular Weight:933.45
Molecular Formula:C8H8N2S (isomer)
Names and Identifiers
Synonyms

1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid AKOS005927521 MCULE-3448674816 T6871228 Z928368564

Inchi
InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-
InChkey
ZEMPKEQAKRGZGQ-AAKVHIHISA-N
Canonical Smiles
CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)OC(=O)CCCCCCCC=CCC(CCCCCC)O)O
Isomers Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCC/C=C/C=C/CCCCCCCC(=O)O.CCCCCCC(C/C=C/
CCCCCCCC(=O)O)O
Properties
Melting Point
-12℃
Refractive Index
n20/D 1.478(lit.)
Safety and Handling
Safety Statements
S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 8001-79-4 EC: MOLPORT-009-544-666 ·ECHA C&L Inventory for CAS: CAS: 8001-79-4 EC: MOLPORT-009-544-666
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:933.45g/mol
  • Molecular Formula:C8H8N2S
  • Compound Is Canonicalized:True
  • Exact Mass:932.768
  • Monoisotopic Mass:932.768
  • Complexity:1110
  • Rotatable Bond Count:53
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:140A^2
  • Heavy Atom Count:66
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCI ACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFwAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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