3D Mol Similar

TRANS-2-HEXENE

: Iupac Name：(E)-hex-2-ene; CAS No.: 592-43-8; Molecular Weight：84.15948; Modify Date.: 2022-11-29 07:11; Introduction:
TRANS-2-HEXENE, with the chemical formula C6H12 and CAS registry number 592-43-8, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as trans-hex-2-ene, is characterized by its double bond between the second and third carbon atoms. It is commonly used as a starting material in the synthesis of various organic compounds, including polymers and pharmaceuticals. TRANS-2-HEXENE is also used as a flavoring agent in the food industry, providing a fruity and sweet aroma. Additionally, it serves as a solvent in industrial applications. Overall, TRANS-2-HEXENE offers a versatile platform for the development of diverse chemical products.
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1. Names and Identifiers

: 1.1 Name; TRANS-2-HEXENE; 1.2 Synonyms; 1,2,3-cyclopropanetri-carboxylic acid 2-HEXENE 2-Hexene (cis- and trans- mixture) 2-Hexene, tech., mixture of cis and trans Aceconitic acid cis,trans-1.2.3-Cyclopropantricarbonsaeure cis/trans-2-hexene cis/trans-Hex-2-ene EINECS 223-752-3 HEXENE-2 MFCD00009473 trans,cis-2-hexene trans-1,2,3-Cyclopropan-tricarbonsaeure trans-Aceconitic acid; View all

1.3 CAS No.: 592-43-8

1.4 CID: 639661

1.5 EINECS(EC#): 223-752-3

1.6 Molecular Formula: C6H12 (isomer)

1.7 Inchi: InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

1.8 InChIkey: RYPKRALMXUUNKS-HWKANZROSA-N

1.9 Canonical Smiles: CCCC=CC

1.10 Isomers Smiles: CCC/C=C/C

2. Properties

2.1 Density: 0.694

2.1 Melting point: ?98.5-?98 °C(lit.)

2.1 Boiling point: 68-69 °C(lit.)

2.1 Refractive index: n20/D 1.396

2.1 Flash Point: °C

2.2 Precise Quality: 84.09390

2.2 PSA: 0

2.2 logP: 2.36260

2.2 Solubility: 5.94e-04 M

2.3 VaporDensity: 1 (vs air)

2.4 Appearance: GasVapor

2.5 Storage: Ambient temperatures.

2.6 Chemical Properties: clear colorless liquid

2.7 Water Solubility: 5.94e-04 M

2.8 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 Methods of Manufacturing: CRACKING OF PETROLEUM DISTILLATES FOLLOWED BY SEPARATION OF C6 OLEFINS

3.2 Usage: Chemical intermediate.

4. Safety and Handling

4.1 Hazard Codes: F; Xn

4.1 Risk Statements: 11-65

4.1 Safety Statements: S9;S16;S23;S29;S33;S62

4.1 Packing Group: I

4.1 Hazard Class: 3.1

4.1 RIDADR: UN 3295 3/PG 2

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:F,Xn
Risk Statements:11-65
11:Highly Flammable
65:Harmful: May cause lung damage if swallowed
Safety Statements:9-16-23-29-33-62
9:Keep container in a well-ventilated place
16:Keep away from sources of ignition - No smoking
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
29:Do not empty into drains
33:Take precautionary measures against static discharges
62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label
RIDADR:UN 3295 3/PG 2
WGK Germany:3
HazardClass:3.1
PackingGroup:I

4.2 Specification: clear colorless liquid
Safety Statements:9-16-23-29-33-62
9:Keep container in a well-ventilated place
16:Keep away from sources of ignition - No smoking
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
29:Do not empty into drains
33:Take precautionary measures against static discharges
62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label

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/… 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

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6. Synthesis Route

592-43-8Total: 70 Synthesis Route

71-36-3 61 Suppliers

592-43-8 24 Suppliers

Literatures:
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 185, p. 1599
Yield: null

693-02-7 45 Suppliers

592-43-8 24 Suppliers

Literatures:
J. Gen. Chem. USSR (Engl. Transl.), , vol. 52, # 12 p. 2736 - 2742,2413 - 2417
Yield: ~%

626-93-7 19 Suppliers

592-43-8 24 Suppliers

Literatures:
Bulletin des Societes Chimiques Belges, , vol. 39, p. 352 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 196, p. 939 Bulletin des Societes Chimiques Belges, , vol. 47, p. 513
Yield: null

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7. Precursor and Product

precursor:

592-42-7

111-70-6

505-57-7

693-02-7

928-95-0

592-41-6

626-93-7

71-36-3

111-71-7

592-44-9

109-06-8

111-27-3

product :

624-16-8

6124-90-9

26449-33-2

110-54-3

40780-64-1

626-93-7

5953-49-1

1192-32-1

623-37-0

14789-88-9

66-25-1

111-14-8

2346-81-8

6124-91-0

624-22-6

111-71-7

764-35-2

20225-24-5

50396-96-8

111-70-6

638-02-8

1188-92-7

110920-09-7

91763-74-5

110920-08-6

4536-23-6

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8. Other Information

8.0 BRN: 969179

8.1 Chemical Properties: clear colorless liquid

8.2 Uses: Chemical intermediate.

8.3 Uses: 2-Hexene is a useful building block.

8.4 Hazard: Highly flammable, dangerous fire risk.

8.5 Experimental Properties: Insoluble in water. Soluble in benzene, ether, ethanol. /2-Hexene (E), 2-Hexene (Z), 3-Hexene (E), 3-Hexene (Z)/|50 mg/l in water @ 25 °C

8.6 Disposal Methods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

8.7 Natural Pollution Sources: RECENTLY IDENTIFIED COMPONENTS OF COFFEE AROMA- HEXENE /FROM TABLE/

8.8 Antidote: Basic Treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... Anticipate seizures and treat as necessary ... For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... Treat frostbite with rapid rewarming techniques ... /Aliphatic hydrocarbons and related compounds/|Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious or in respiratory arrest. Positive-pressure ventilation techniques with a bag-valve-mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... Start an IV with D5W TKO /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... Treat seizures with diazepam (Valium) ... Use proparacaine hydrochloride to assist eye irrigation ... /Aliphatic hydrocarbons and related compounds/; View all

8.9 Production: 10,000,000 - 50,000,000 lb|(1977) NOT ISOLATED AS MIXED HEXENE IN US|(1979) NOT ISOLATED AS MIXED HEXENE IN US

8.10 Manufacturing Info: Petroleum refineries|Hexene: ACTIVE|2-Hexene: ACTIVE

9. Computational chemical data

Molecular Weight: 84.15948g/mol
Molecular Formula: C₆H₁₂
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 84.093900383
Monoisotopic Mass: 84.093900383
Complexity: 35.3
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: AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAAAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==