1-Pentene 1-Pentene

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:109-67-1

MDL number:MFCD00003567

EINECS number:203-694-5

RTECS number:SB2179000

BRN number:1731629

PubChem number:24887095

Physical property data

1. Properties: colorless liquid with foul odor. ^[1]

2. Melting point (℃): -165.2^[2]

3. Boiling point (℃): 29.9~30.1^[3]

4. Relative density (water=1): 0.64^[4]

5. Relative vapor density (air=1): 2.42^[5]

6. Saturated vapor pressure (kPa): 70.7 (20℃)^[6]

7. Heat of combustion (kJ/mol): -3347.2^[7]

8. Critical temperature (℃): 201^{[ 8]}

9. Critical pressure (MPa): 3.56^[9]

10. Octanol/water partition coefficient: 2.66^[10]

11. Flash point (℃): -28^[11]

12. Ignition temperature (℃) ): 275^[12]

13. Explosion upper limit (%): 8.7^[13]

14. Explosion lower limit (%): 1.4^[14]

15. Solubility: Insoluble in water, miscible in ethanol, ether, soluble in benzene, etc. ^[15]

16. Critical volume (cm³·mol^-1): 298.4

17. Critical density (g·cm^-3): 0.235

18. Critical compression factor: 0.275

19. Eccentricity factor: 0.233

20. Solubility parameter (J·cm^-3)^0.5: 14.599

21. Lennard-Jones parameter (A ): 9.122

22. Lennard-Jones parameter (K): 189.1

23. van der Waals area (cm²·mol^{– 1}): 7.760×10⁹

24. van der Waals volume (cm³·mol^-1): 54.540

25. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -3375.19

26. Gas phase standard claim Heat (enthalpy) (kJ·mol^-1): -21.51

27. Gas phase standard entropy (J·mol^-1·K^-1): 345.81

28. Gas phase standard free energy of formation (kJ·mol^-1): 78.61

29. Gas phase Standard hot melt (J·mol^-1·K^-1): 106.44

30. Liquid phase standard combustion heat (enthalpy) (kJ· mol^-1): -3349.72

31. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -46.97

32. Liquid phase standard entropy (J·mol^-1·K^-1): 262.60

33. Liquid phase standard Free energy of formation (kJ·mol^-1): 77.94

34. Liquid phase standard hot melt (J·mol^-1·K^-1): 154.87

35. Gas phase standard hot melt (J·mol^-1·K^-1): 105.35

36. Liquid phase standard hot melt (J·mol^-1·K^-1): 163.6

Toxicological data

1. Acute toxicity^[16]

LC50: 175000mg/m³ (rat inhalation, 4h ); 180000mg/m³ (mouse inhalation, 2h)

2. Irritation No information available

3.Subacute and chronic poisoning��^[17] Rats inhaled pentene 0.01g/m³ day and night for 2.5 months, first excited and then inhibited, conditioned reflex disorder, serum Cholinesterase activity is reduced, porphyrins are increased in urine, and pulmonary bronchitis and interstitial inflammation are also seen.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability^[18] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³ When, the degradation half-life is 12h (theoretical).

4. Other harmful effects^[19] This substance may be harmful to the environment, special attention should be paid to surface water , soil, air and drinking water pollution.

Molecular structure data

1. Molar refractive index: 24.93

2. Molar volume (cm³/mol): 106.1

3. Isotonic specific volume (90.2K ): 220.0

4. Surface tension (dyne/cm): 18.4

5. Dielectric constant (F/m): 2.03

6. Polar Chemical rate (10^-24cm³): 9.98

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 0

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 21.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[20] Stable

2. Incompatible substances^[21] Strong oxidants, acids, halogenated hydrocarbons, halogens, etc.

3. Conditions to avoid contact^[22] Heating

4. Aggregation hazards^[23] Aggregation

Storage method

Storage Precautions^[24] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29°C. The packaging must be sealed and must not come into contact with air. should be kept away from oxidizer, do not store together. It should not be stored in large quantities or for long periods of time. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Its preparation method is to obtain it by fractional distillation in petroleum cracked gas C₅.

2. Prepared from allyl bromide and ethyl magnesium bromide in diethyl ether or propyl ether.

Purpose

Used in organic synthesis and preparation of isoprene, and also used as an additive for high-octane gasoline. ^[25]