n-butyl phthalate
Structural formula
| Business number | 03N7 |
|---|---|
| Molecular formula | C12H14O4 |
| Molecular weight | 222.24 |
| label |
n-Butyl phthalate, aromatic compounds |
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.
