n-butyl phthalate

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:131-70-4

mdl number:mfcd00043498

einecs number:none

rtecs number:ti2475000

brn number:2051402

pubchem id:none

physical property data

1. properties: flake crystals obtained from acetone and ethanol.

2. density (g/ml, 25/4℃): 1.173

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 73-74

5. boiling point (ºc, normal pressure): 363.5

6. boiling point (ºc, 5.2kpa): undetermined

7. refractive index: undetermined

8. flash point (ºc): 138.2

9. specific rotation (º): undetermined

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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. log value of oil-water (octanol/water) partition coefficient: undetermined

17. explosion upper limit (%, v /v): undetermined

18. lower explosion limit (%, v/v): undetermined

19. solubility: soluble in ethanol and chloroform.

toxicological data

1. acute toxicity: mouse intraperitoneal ld5o: 1gm/kg

2. other multiple dose toxicity: rat oral tdlo: 8400mg/kg/1w-c

3. reproductive toxicity: rat (female, after fertilization) oral tdlo: 40gm/kg/15-18d

rat (female, after fertilization) oral tdlo: 1875mg/kg/13- 15d

oral tdlo in rats (female, after fertilization): 2250mg/kg/10-12d

oral tdlo in rats (female, after fertilization): 4500mg/kg/ 7-15d

oral tdlo for mice (male, before mating): 16800mg/kg/7d

ecological data

none yet

molecular structure data

1. molar refractive index: 58.85

2. molar volume (cm³/mol): 189.3

3. isotonic specific volume (90.2k): 493.6

4. surface tension (dyne/cm): 46.1

5. polarizability (10^-24cm³): 23.33

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. hydrogen bond supply�number: 1

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 6

5. number of tautomers :none

6. topological molecule polar surface area 63.6

7. number of heavy atoms: 16

8. surface charge: 0

9. complexity: 249

10. number of isotope atoms: 0

11. number of determined atomic stereocenters: 0

12. uncertain atoms number of stereocenters: 0

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of stereocenters of chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

1. found in tobacco leaves.

storage method

keep sealed.

synthesis method

none yet

purpose

organic synthesis. ​