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

p>

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. ​