3D Mol Similar

TRANS-3-HEXENE

: Iupac Name：(E)-hex-3-ene; CAS No.: 13269-52-8; Molecular Weight：84.15948; Modify Date.: 2022-11-05 00:38

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1. Names and Identifiers

: 1.1 Name; TRANS-3-HEXENE; 1.2 Synonyms; (3E)-3-Hexene (3E)-Hex-3-ene (E)-3-C6H12 (E)-3-HEXENE 3-Hexene 3-Hexene, (3E)- 3-Hexene, (E)- 3-hexene,(E) 3-hexene,(E)- 3-trans-hexene EINECS 236-261-4 MFCD00009386 trans-3-hexane TRANS-3-HEXEN trans-hex-3-ene; View all

1.3 CAS No.: 13269-52-8

1.4 CID: 638066

1.5 EINECS(EC#): 236-261-4

1.6 Molecular Formula: C6H12 (isomer)

1.7 Inchi: InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5+

1.8 InChIkey: ZQDPJFUHLCOCRG-AATRIKPKSA-N

1.9 Canonical Smiles: CCC=CCC

1.10 Isomers Smiles: CC/C=C/CC

2. Properties

2.1 Density: 0.677

2.1 Melting point: -113 °C

2.1 Boiling point: 66℃

2.1 Refractive index: n20/D 1.394(lit.)

2.1 Flash Point: °C

2.1 Precise Quality: 84.09390

2.1 PSA: 0.00000

2.1 logP: 2.36260

2.1 Appearance: Colorless to Almost colorless clear liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: clear colorless liquid

2.4 Water Solubility: Insoluble in water. Soluble in benzene, ligroin, ethanol, chloroform, ether.

2.5 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 Purification Methods: Purify it as for 1-hexene above. [Beilstein 1 IV 837.] TRANS-3-HEXENESupplier

4. Safety and Handling

4.1 Hazard Codes: F; Xn

4.1 Risk Statements: R11;R65

4.1 Safety Statements: S16;S23;S33;S62

4.1 Packing Group: II

4.1 Hazard Class: 3

4.1 RIDADR: UN 3295 3/PG 2

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Aspiration hazard, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H304 May be fatal if swallowed and enters airways
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P331 Do NOT induce vomiting.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

IR : liquid film

7. Synthesis Route

13269-52-8Total: 56 Synthesis Route

50-70-4 556 Suppliers

13269-52-8 15 Suppliers

4050-45-7 17 Suppliers

110-54-3 235 Suppliers

107-83-5 35 Suppliers

Literatures:
Angewandte Chemie - International Edition, , vol. 53, # 6 p. 1646 - 1649 Angew. Chem., , vol. 126, # 6 p. 1672 - 1675,4
Yield: ~6%

106-98-9 47 Suppliers

13269-52-8 15 Suppliers

Literatures:
Pederson, Richard L.; Fellows, Ingrid M.; Ung, Thay A.; Ishihara, Hiroki; Hajela, Sharad P. Advanced Synthesis and Catalysis, 2002 , vol. 344, # 6-7 p. 728 - 735
Yield: ~50%

764-41-0 27 Suppliers

13269-52-8 15 Suppliers

Literatures:
Zhurnal Obshchei Khimii, , vol. 19, p. 63,64 Chem.Abstr., , p. 6152
Yield: null

View all

8. Precursor and Product

precursor:

6974-12-5

764-35-2

592-42-7

592-41-6

110-54-3

7642-09-3

928-49-4

764-41-0

50-70-4

627-20-3

589-38-8

109-05-7

646-04-8

106-98-9

View all

product :

5194-50-3

109-67-1

110-54-3

6210-51-1

7642-09-3

4984-85-4

626-93-7

623-37-0

29478-26-0

1119-85-3

1633-90-5

589-38-8

591-78-6

79406-45-4

922-17-8

106-98-9

761-34-2

77469-10-4

19117-20-5

54509-73-8

4786-20-3

29478-30-6

61522-01-8

872-05-9

30647-63-3

4798-58-7

View all

9. Other Information

9.0 Usage: Oligomers were prepared from the ozonolyses of cis- and trans-3-hexene and cis- and trans-2,5-dimethyl-3-hexene. Synthesis and characterization of aliphatic unsaturated polyesters is from trans-3-hexene.

9.1 BRN: 1718859

9.2 Chemical Properties: clear colorless liquid

9.3 Purification Methods: Purify it as for 1-hexene above. [Beilstein 1 IV 837.]

10. Computational chemical data

Molecular Weight: 84.15948g/mol
Molecular Formula: C₆H₁₂
Compound Is Canonicalized: True
XLogP3-AA: 2.5
Exact Mass: 84.093900383
Monoisotopic Mass: 84.093900383
Complexity: 29.3
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 6
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: AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAAAAQAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What is 3-hexene geometrical isomerism? Dec 31 2021
The double bond in the middle of the molecule of 3-hexene defines a plane. If the two ethyl groups are on the same side relative to the axis of the double bond, we have the ‘cis’ stereoisomer, if th..

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