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C.I. Disperse Yellow182 (9CI) structure
C.I. Disperse Yellow182 (9CI) structure

C.I. Disperse Yellow182 (9CI)

Iupac Name:methyl (Z)-octadec-9-enoate
CAS No.:112-62-9
Molecular Weight:296.495
1. Names and Identifiers
1.1 Name
C.I. Disperse Yellow182 (9CI)
1.2 Synonyms

Disperse Yellow 182

1.3 CAS No.
112-62-9
1.4 CID
5364509
1.5 Inchi
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-
1.6 InChkey
QYDYPVFESGNLHU-KHPPLWFESA-N
1.7 Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)OC
1.8 Isomers Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)OC
2. 3D Conformer
3. Properties
3.1 Melting Point
-20℃
3.2 Vapour
4.1E-05mmHg at 25°C
3.3 Refractive Index
1.451-1.458
3.4 Flash Point
309.9°C
4. Safety and Handling
4.1 Risk Statements
R11
4.2 Safety Statements
S24/25
4.3 Hazard Note
H225; H304; H315; H336; H410
4.4 Transport
UN 1206 3/PG 2
5. 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

6. Computational chemical data
  • Molecular Weight:296.495g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:296.272
  • Monoisotopic Mass:296.272
  • Complexity:246
  • Rotatable Bond Count:16
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACI ACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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