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Home> Encyclopedia > Hot Product Listed 2   > 2,4-Hexadienedial
519-09-5 structure

2,4-Hexadienedial

Iupac Name:(1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
CAS No.:519-09-5
Molecular Weight:289.331
Molecular Formula:C26H32CLN3O2 (isomer)
Names and Identifiers
Synonyms

(E,E)-2,4-Hexendial T,T-MUCONALDEHYDE

Inchi
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChkey
GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Canonical Smiles
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
Isomers Smiles
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O
Properties
Density
g/cm3
Melting Point
195oC
Boiling Point
114.43°C (rough estimate)
Refractive Index
1.599
Flash Point
137.7°C
Safety and Handling
Risk Statements
R11
Safety Statements
16-36/37-45
HazardClass
6.1(a)
Safety
A poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
PackingGroup
II
Transport
UN 1230 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:289.331g/mol
  • Molecular Formula:C26H32CLN3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.3
  • Exact Mass:289.131
  • Monoisotopic Mass:289.131
  • Complexity:419
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:66.8A^2
  • Heavy Atom Count:21
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCI AiDSCAACAAAkAAAIiAEICMgIJj6AtRiGcQAn4AGIqYeY2eOeAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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