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| CAS No.: | 140-66-9 |
|---|---|
| Name: | 4-tert-Octylphenol |
| Molecular Structure: | |
|
|
|
| Formula: | C14H22O |
| Molecular Weight: | 206.328 |
| Synonyms: | Phenol,p-(1,1,3,3-tetramethylbutyl)- (6CI,8CI);4-(1,1,3,3-Tetramethylbutyl)phenol;4-(2,4,4-Trimethylpentan-2-yl)phenol;NSC5427;NSC 7248;p-(1,1,3,3-Tetramethylbutyl)phenol;p-t-Octylphenol;p-tert-Octylphenol;4-tert-Octylphenol; |
| EINECS: | 205-426-2 |
| Density: | 0.935 g/cm3 |
| Melting Point: | 79-82 °C(lit.) |
| Boiling Point: | 282.3 °C at 760 mmHg |
| Flash Point: | 148.3 °C |
| Solubility: | 7mg/L at 20℃ |
| Appearance: | white powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 21-38-41 |
| Safety: | 26-36 |
| Transport Information: | UN 2430 |
| PSA: | 20.23000 |
| LogP: | 4.10600 |
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- 107-39-1
2,4,4-trimethyl-1-pentene
- 108-95-2
phenol
A
- 3884-95-5
2-tert-octylphenol
B
- 140-66-9
tert-octylphenol
| Conditions | Yield |
|---|---|
| A 91% B n/a | |
| With copper(II) bis(trifluoromethanesulfonate) at 60℃; for 0.25h; Friedel-Crafts alkylation; Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With perhydrodibenzo-18-crown-6; toluene for 3h; Ambient temperature; | 90% |
- 1266554-70-4
N,N'-hexanediyldicarbamic acid di(4-(1,1,3,3-tetramethylbutyl)phenyl) ester
A
- 140-66-9
tert-octylphenol
B
- 822-06-0
Hexamethylene diisocyanate
| Conditions | Yield |
|---|---|
| at 220℃; under 9.75098 Torr; Large scale; | A n/a B 83% |
- 107-39-1
2,4,4-trimethyl-1-pentene
- 107-40-4
2,4,4-trimethylpent-2-ene
- 108-95-2
phenol
- 140-66-9
tert-octylphenol
| Conditions | Yield |
|---|---|
| With GLC-SbF5 at 70℃; for 1h; | 80% |
- 872823-89-7
phenyl-(1,1,3,3-tetramethyl-butyl)-ether
- 140-66-9
tert-octylphenol
| Conditions | Yield |
|---|---|
| at 250℃; | |
| at 250℃; |
- 42265-56-5
4,4"-di-tert-octylphenylamine
- 140-66-9
tert-octylphenol
| Conditions | Yield |
|---|---|
| Diazotization; |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 20 - 25℃; | |
| With sulfuric acid; acetic acid at 15℃; | |
| With hydrogenchloride at 80 - 85℃; |
- 107-39-1
2,4,4-trimethyl-1-pentene
- 108-95-2
phenol
A
- 5806-72-4
2,4-bis(1,1,3,3-tetramethylbutyl)phenol
B
- 140-66-9
tert-octylphenol
| Conditions | Yield |
|---|---|
| With sulfuric acid at 65℃; | |
| With indium(III) chloride; 1-butyl-3-methylimidazolium chloride at 100℃; | A 7.7 %Chromat. B 83 %Chromat. |
| Conditions | Yield |
|---|---|
| With aluminium trichloride; Petroleum ether at 25 - 30℃; |
- 107-39-1
2,4,4-trimethyl-1-pentene
- 108-95-2
phenol
A
- 5806-72-4
2,4-bis(1,1,3,3-tetramethylbutyl)phenol
B
- 3884-95-5
2-tert-octylphenol
C
- 140-66-9
tert-octylphenol
| Conditions | Yield |
|---|---|
| With aluminium(III) phenoxide at 120 - 125℃; for 20h; | |
| With aluminium(III) phenoxide at 120 - 125℃; | |
| With aluminium(III) phenoxide at 120 - 125℃; for 5h; |
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Specification
The 4-tert-Octylphenol, with the CAS registry number 140-66-9,is also known as 4-(1,1,3,3-Tetramethylbutyl)phenol. It belongs to the product categories of Aromatics;Mutagenesis Research Chemicals. This chemical's molecular formula is C14H22O and molecular weight is 206.33.Its EINECS number is 205-426-2. What's more,Its systematic name is 4-(1,1,3,3-Tetramethylbutyl)phenol .It is white powder which is a common environmental pollutant showing weak estrogenic effects. Has been shown to cause harm to the male reproductive system of vertebrates.It is widely used in manufacture of oil-soluble octyl phenolic resin, surface active agent, medicine, pesticides, additives, adhesives and ink fixing agent.
Physical properties about 4-tert-Octylphenol are:
(1)ACD/LogP: 5.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.18; (4)ACD/LogD (pH 7.4): 5.18; (5)ACD/BCF (pH 5.5): 5092.07; (6)ACD/BCF (pH 7.4): 5083.19; (7)ACD/KOC (pH 5.5): 15666.97; (8)ACD/KOC (pH 7.4): 15639.64; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.501; (13)Molar Refractivity: 65.019 cm3; (14)Molar Volume: 220.626 cm3; (15)Surface Tension: 31.9559993743896 dyne/cm; (16)Density: 0.935 g/cm3; (17)Flash Point: 148.257 °C; (18)Enthalpy of Vaporization: 54.208 kJ/mol; (19)Boiling Point: 282.303 °C at 760 mmHg; (20)Vapour Pressure: 0.0020000000949949 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:Oc1ccc(cc1)C(CC(C)(C)C)(C)C;
(2)Std. InChI:InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3;
(3)Std. InChIKey:ISAVYTVYFVQUDY-UHFFFAOYSA-N.
Safety Information of 4-tert-Octylphenol:
The 4-tert-Octylphenol is Harmful in contact with skin and irritating to skin .And there is risk of serious damage to the eyes.In case of contact with eyes, rinse immediately with plenty of water and seek medical advice When you use it ,wear suitable protective clothing.
The toxicity data of 4-tert-Octylphenol as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 3210mg/kg (3210mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LIVER: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Kauchuk i Rezina. Crude and Vulcanized Rubber. Vol. 26(9), Pg. 28, 1967. |
| rabbit | LD50 | skin | 1880mg/kg (1880mg/kg) | National Technical Information Service. Vol. OTS0527972, | |
| rat | LD50 | oral | 4600mg/kg (4600mg/kg) | LIVER: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Kauchuk i Rezina. Crude and Vulcanized Rubber. Vol. 26(9), Pg. 28, 1967. |