3D Mol Similar

CIS,CIS-9,12-OCTADECADIENOL

: Iupac Name：(9Z,12Z)-octadeca-9,12-dien-1-ol; CAS No.: 506-43-4; Molecular Weight：266.469; Modify Date.: 2022-11-05 20:21; Introduction:
CIS,CIS-9,12-OCTADECADIENOL, with the chemical formula C18H34O and CAS registry number 506-43-4, is a compound known for its role as a pheromone in insects. This colorless liquid, also referred to as 9,12-Octadecadien-1-ol, is characterized by its long carbon chain and double bonds. It is commonly found in plants and is used by insects for communication and mating purposes. CIS,CIS-9,12-OCTADECADIENOL has been extensively studied for its role in insect behavior and has shown potential applications in pest control strategies. Further research is being conducted to explore its potential as a natural alternative to synthetic insecticides. View more+

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1. Names and Identifiers

: 1.1 Name; CIS,CIS-9,12-OCTADECADIENOL; 1.2 Synonyms; (9Z,12Z)-9,12-Octadecadien-1-ol (9Z,12Z)-octadeca-9,12-dien-1-ol 9,12-Octadecadien-1-ol, (9Z,12Z)- 9,12-Octadecadien-1-ol, (Z,Z)- CIS,CIS-9,12-OCTADECADIEN-1-OL CIS,CIS-OCTADECA-9,12-DIENOL DELTA 9-12 LINOLEYL ALCOHOL EINECS 208-038-1 LINOLEYL ALCOHOL Linolyl alcohol Octadecadienol; View all

1.3 CAS No.: 506-43-4

1.4 CID: 5365682

1.5 EINECS(EC#): 208-038-1

1.6 Molecular Formula: C18H34O (isomer)

1.7 Inchi: InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9-

1.8 InChIkey: JXNPEDYJTDQORS-HZJYTTRNSA-N

1.9 Canonical Smiles: CCCCCC=CCC=CCCCCCCCCO

1.10 Isomers Smiles: CCCCC/C=C\C/C=C\CCCCCCCCO

2. Properties

2.1 Density: 0.858

2.1 Melting point: -5--2 °C

2.1 Boiling point: 374°Cat760mmHg

2.1 Refractive index: 1.4670 to 1.4710

2.1 Flash Point: 124.1°C

2.1 Precise Quality: 266.26100

2.1 PSA: 20.23000

2.1 logP: 5.79220

2.1 Appearance: Colorless to Light yellow to Light orange clear liquid

2.2 Color/Form: Yellow to Brown Sticky Oil to Semi-Solid

2.3 pKa: 15.20±0.10(Predicted)

2.4 StorageTemp: Inert atmosphere,Room Temperature

3. Use and Manufacturing

3.1 Definition: ChEBI: A long chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9Z,12Z-geoisomer). CIS,CIS-9,12-OCTADECADIENOLSupplier

4. Safety and Handling

4.1 Risk Statements: 24/25

4.1 Safety Statements: 24/25

4.1 RIDADR: NONH for all modes of transport

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

View all

6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : Predict

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

506-43-4Total: 4 Synthesis Route

544-35-4 71 Suppliers

506-43-4 27 Suppliers

Literatures:
Jain, Subhash C.; Dussourd, David E.; Conner, William E.; Eisner, Thomas; Guerrero, Angel; Meinwald, Jerrold Journal of Organic Chemistry, 1983 , vol. 48, # 13 p. 2266 - 2270
Yield: ~87%

112-63-0 63 Suppliers

506-43-4 27 Suppliers

Literatures:
Kling, Marcel R.; Easton, Christopher J.; Poulos, Alf Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993 , # 10 p. 1183 - 1190
Yield: ~81%

3443-42-3

506-43-4 27 Suppliers

Literatures:
Xia, Ying; Lu, Yongshang; Larock, Richard C. Polymer, 2010 , vol. 51, # 1 p. 53 - 61
Yield: null

View all

8. Precursor and Product

precursor:

544-35-4

112-63-0

23405-45-0

3443-42-3

product :

121955-20-2

56401-30-0

2541-61-9

60839-74-9

61012-46-2

2091-39-6

9. Other Information

9.0 Uses: (9Z,?12Z)?-9,?12-?Octadecadien-?1-?ol is a linoleyl acid derivative and building block used in the synthesis of lipid-?based unsymmetrical O,?O-?dialkylphosphites. (9Z,?12Z)?-9,?12-?Octadecadien-?1-?ol has been synthesized by transfer hydrogenation using a ruthenium-based catalyst from its parent fatty acid.

9.1 Definition: ChEBI: A long chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9Z,12Z-geoisomer).

10. Computational chemical data

Molecular Weight: 266.469g/mol
Molecular Formula: C₁₈H₃₄O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 266.260965704
Monoisotopic Mass: 266.260965704
Complexity: 206
Rotatable Bond Count: 14
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 2
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAEAIAAQAAQAAEgAAIAAOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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Cis,Cis-Octadeca-9,12-dienol