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:92-51-3

MDL number:MFCD00003815

EINECS number:202-161-4

RTECS number:None

BRN number:1848266

PubChem ID:None

Physical property data

1. Properties: Colorless flowing liquid. Has a pleasant smell. Stable to oxidizing agents.

2. Density (g/mL, 25/4℃): 0.880

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (oC): 3~4

5. Boiling point (oC, normal pressure): 238.5

6. Boiling point (oC, 5.2kpa): Undetermined

7. Refractive index _(n²⁰_D): 1.479

8. Flash point (oC): 92

9. Specific rotation (o): Undetermined

10. Autoignition point or ignition temperature (oC): Undetermined

11. Vapor pressure (kPa, 25oC): Undetermined

12. Saturated vapor pressure (kPa, 60oC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (oC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/ Log value of the distribution coefficient (water): Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Easily soluble in acetone, ether, ethanol and benzene, insoluble in water.

Toxicological data

Ecological data

None

Molecular structure data

1. Molar refractive index: 53.38

2. Molar volume (cm³/mol): 186.5

3. Isotonic specific volume (90.2K ): 446.6

4. Surface tension (dyne/cm): 32.8

5. Dielectric constant (F/m): 2.23

6. Pole Chemical rate (10^-24cm³): 21.16

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 100

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocentersAmount: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in flue-cured tobacco smoke.

Storage method

This product should be kept sealed.

Synthesis method

1. Tobacco: FC, 18.

Purpose

High boiling point solvent. Penetrant.

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