METHYL CIS CIS-11 14-EICOSADIENOATE structure

3D Mol Similar

METHYL CIS CIS-11 14-EICOSADIENOATE

: Iupac Name：methyl (11Z,14Z)-icosa-11,14-dienoate; CAS No.: 61012-46-2; Molecular Weight：322.53; Modify Date.: 2022-11-22 17:15

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1. Names and Identifiers

: 1.1 Name; METHYL CIS CIS-11 14-EICOSADIENOATE; 1.2 Synonyms; (11Z,14Z)-11,14-Eicosadienoic acid methyl ester 11(Z),14(Z)-Eicosadienoic Acid methyl ester 11,14-Eicosadienoic acid, methyl ester, (11Z,14Z)- all-cis-11,14-Methyl eicosadienoate Eicosadienoic Acid methyl ester Methyl 11-cis,14-cis-eicosadienoate

1.3 CAS No.: 61012-46-2

1.4 CID: 6430995

1.5 Molecular Formula: C21H38O2 (isomer)

1.6 Inchi: InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-

1.7 InChIkey: GWJCFAOQCNNFAM-NQLNTKRDSA-N

1.8 Canonical Smiles: CCCCCC=CCC=CCCCCCCCCCC(=O)OC

1.9 Isomers Smiles: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC

2. Properties

2.1 Density: 0.881

2.1 Boiling point: 396.6°C at 760 mmHg

2.1 Refractive index: 1.465

2.1 Flash Point: 91.5°C

2.1 Precise Quality: 322.28700

2.1 PSA: 26.30000

2.1 logP: 6.75310

2.1 Solubility: Insuluble (4.8E-4 g/L) (25 oC),

2.2 Storage: ?20°C

2.3 StorageTemp: −20°C

3. Safety and Handling

3.1 Hazard Declaration: H302

3.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

61012-46-2Total: 7 Synthesis Route

506-43-4 27 Suppliers

61012-46-2 4 Suppliers

Literatures:
Chemistry Letters, , # 2 p. 175 - 176
Yield: null

112-63-0 63 Suppliers

61012-46-2 4 Suppliers

Literatures:
Chemistry Letters, , # 2 p. 175 - 176
Yield: null

56401-30-0

61012-46-2 4 Suppliers

Literatures:
Chemistry Letters, , # 2 p. 175 - 176
Yield: null

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6. Precursor and Product

precursor:

186581-53-3

56401-30-0

60839-74-9

506-43-4

72996-03-3

112-63-0

72996-04-4

2091-39-6

7. Computational chemical data

Molecular Weight: 322.53g/mol
Molecular Formula: C₂₁H₃₈O₂
Compound Is Canonicalized: True
XLogP3-AA: 8
Exact Mass: 322.287180451
Monoisotopic Mass: 322.287180451
Complexity: 305
Rotatable Bond Count: 17
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 23
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: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==