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1,12-di(1,2,3,4-tetrahydroisoquinolin-1-yl)dodecane-2,11-dione structure
1,12-di(1,2,3,4-tetrahydroisoquinolin-1-yl)dodecane-2,11-dione structure

1,12-di(1,2,3,4-tetrahydroisoquinolin-1-yl)dodecane-2,11-dione

Iupac Name:methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CAS No.:41989-07-5
Molecular Weight:312.49
1. Names and Identifiers
1.1 Name
1,12-di(1,2,3,4-tetrahydroisoquinolin-1-yl)dodecane-2,11-dione
1.2 Synonyms

73826-62-7 DTXSID90994944 ISOQUINOLINE, OCTAMETHYLENEDICARBONYLDIMETHYLENEBIS(1,2,3,4-TETRAHYDRO- Octamethylenedicarbonyldimethylenebis(1,2,3,4-tetrahydroisoquinoline)

1.3 CAS No.
41989-07-5
1.4 CID
5364698
1.5 Molecular Formula
C18H20O3 (isomer)
1.6 Inchi
InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-
1.7 InChkey
XKGDWZQXVZSXAO-RAXLEYEMSA-N
1.8 Canonical Smiles
CCCCCCC(CC=CCCCCCCCC(=O)OC)O
1.9 Isomers Smiles
CCCCCCC(C/C=C\CCCCCCCC(=O)OC)O
2. Properties
3.1 Melting Point
Freezing point: -4.5 °C
3.2 Vapour
6.85X10-8 mm Hg at 25 °C (est)
3.3 Refractive Index
Index of refraction: 1.4628
3. Safety and Handling
4.1 Safety Statements
8-10-21
4. 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

5. Computational chemical data
  • Molecular Weight:312.49g/mol
  • Molecular Formula:C18H20O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.1
  • Exact Mass:312.26644501
  • Monoisotopic Mass:312.26644501
  • Complexity:274
  • Rotatable Bond Count:16
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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