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Home> Hot Product Listed T   > T6826305
110-33-8 structure

T6826305

Iupac Name:dihexyl hexanedioate
CAS No.:110-33-8
Molecular Weight:314.466
Molecular Formula:C16H19N3O (isomer)
Names and Identifiers
Synonyms

1-(3-chlorophenyl)-4-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazine 1-(3-chlorophenyl)-4-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperazine MCULE-6594237967 MOLPORT-009-589-708 Z1037460654 ZINC58291804

Inchi
InChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3
InChkey
HHECSPXBQJHZAF-UHFFFAOYSA-N
Canonical Smiles
CCCCCCOC(=O)CCCCC(=O)OCCCCCC
Properties
Vapour
4.14E-05mmHg at 25°C
Refractive Index
1.447
Safety and Handling
Safety Statements
Low toxicity by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
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:314.466g/mol
  • Molecular Formula:C16H19N3O
  • Compound Is Canonicalized:True
  • Exact Mass:314.246
  • Monoisotopic Mass:314.246
  • Complexity:248
  • Rotatable Bond Count:17
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • 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: AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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