Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed 5   > 5-Heptenoic acid,7-[6-(1-octenyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-yl]-, [1R-[1a,4a,5b(Z),6a(E)]]- (9...
89886-42-0 structure

5-Heptenoic acid,7-[6-(1-octenyl)-2-oxa-3-azabicyclo[2.2.1]hept-5-yl]-, [1R-[1a,4a,5b(Z),6a(E)]]- (9CI)

Iupac Name:(9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
CAS No.:89886-42-0
Molecular Weight:294.429
Molecular Formula:C19H27NO2 (isomer)
Names and Identifiers
Synonyms

2-Oxa-3-azabicyclo[2.2.1]heptane,5-heptenoic acid deriv. U 54701

Inchi
InChI=1/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
Canonical Smiles
CCC=CCC=CC=CC(CCCCCCCC(=O)O)O
Isomers Smiles
CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)O
Properties
Density
1.227
Boiling Point
577°C at 760 mmHg
Refractive Index
1.504
Flash Point
219.3°C
HS Code
2918199090
Safety and Handling
Risk Statements
R11
Safety Statements
7-16
Transport
UN 1170 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:294.429g/mol
  • Molecular Formula:C19H27NO2
  • Exact Mass:294.219495
  • Monoisotopic Mass:294.219495
  • Complexity:329
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
Recommended Suppliers
  • Tel:+1-(734)-975-3939
  • Fax:
  • Tel:1 888 463 6346
  • Fax:(908) 359-1179
  • Tel:1-631-5046093
  • Fax:1-631-6147828
 
<