Structural formula
Business number | 02GC |
---|---|
Molecular formula | C10H14O |
Molecular weight | 150.22 |
label |
4-(1-methylpropyl)phenol, p-sec-butylphenol, 4-(1-Methylpropyl)phenol |
Numbering system
CAS number:99-71-8
MDL number:MFCD00002375
EINECS number:202-781-5
RTECS number:SJ8924000
BRN number:1364714
PubChem number:24848074
Physical property data
1. Characteristics: Undetermined
2. Density (g/mL, 20℃): 0.9761
3. Relative vapor density (g/mL, air=1) : Undetermined
4. Melting point (ºC): 61.5
5. Boiling point (ºC, normal pressure): 236~239
6. Boiling point (ºC , 25mmHg): 135-136
7. Refractive index (n20D): 1.5206
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, 25ºC): Undetermined
12. Saturated vapor pressure (kPa, 25ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined
17. The upper explosion limit (%, V/V): Undetermined
18. The lower explosion limit (%, V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: Rat oral LD50: 2450mg/kg; Mouse peritoneal cavity LD50: 66mg/kg; Mouse intravenous injection LD50: 40mg/kg;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 46.95
2. Molar volume (cm3/mol): 154.4
3. Isotonic specific volume (90.2K ): 377.1
4. Surface tension (dyne/cm): 35.5
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 18.61
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 2
6. Topological molecule polar surface area 20.2
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 103
10. Number of isotope atoms: 0
11. Number of determined atomic stereocenters: 0
12. Number of uncertain atomic stereocenters: 1
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. Exist in mainstream smoke.
Storage method
None yet
Synthesis method
1. Prepared by methyl ethyl ketone and phenol in the presence of metal AI.
Purpose
None yet