4-tert-butylbenzoate
4-tert-Butylbenzoic acid
CAS: 98-73-7
Molecular Formula: C11H14O2
4-tert-butylbenzoate - Names and Identifiers
| Name | 4-tert-Butylbenzoic acid |
| Synonyms | PTBBA Butylbenzoicacid AKOS BBS-00003714 RARECHEM AL BO 0693 4-tert-butylbenzoate P-T-BUTYLBENZOIC ACID 4-TERT-BUTYLBENZOIC ACID p-tert-Butylbenzoic acid P-TERT-BUTYLBENZOIC ACID 4-tert-Butylbenzoic acid Para-tert butyl benzoic acid 4-(1,1-dimethylethyl)benzoicacid 4-(1,1-dimethylethyl)-benzoicaci |
| CAS | 98-73-7 |
| EINECS | 202-696-3 |
| InChI | InChI=1/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)/p-1 |
| InChIKey | KDVYCTOWXSLNNI-UHFFFAOYSA-N |
4-tert-butylbenzoate - Physico-chemical Properties
| Molecular Formula | C11H14O2 |
| Molar Mass | 178.23 |
| Density | 1.045 g/cm3 (30°C) |
| Melting Point | 162-165°C(lit.) |
| Boling Point | 280°C |
| Flash Point | 180 °C |
| Water Solubility | 0.07 g/L (20 ºC) |
| Solubility | 12.6g/l |
| Vapor Presure | <0.01 hPa (20 °C) |
| Appearance | Solid |
| Color | White to Off-White |
| BRN | 607545 |
| pKa | 4.38(at 25℃) |
| PH | 3.9 (H2O, 20℃)(saturated solution) |
| Storage Condition | Store below +30°C. |
| Sensitive | Sensitive to humidity |
| Refractive Index | 1.5201 (estimate) |
| MDL | MFCD00002563 |
| Physical and Chemical Properties | Colorless needle crystal or crystalline powder. Melting point 164-165 ℃, relative density 1.142(20/4 ℃). Soluble in alcohol and benzene, insoluble in water. This product has moderate toxicity. |
| Use | For Organic synthesis |
4-tert-butylbenzoate - Risk and Safety
| Risk Codes | R20/22 - Harmful by inhalation and if swallowed. R62 - Possible risk of impaired fertility R51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R48/20/21/22 - R24 - Toxic in contact with skin |
| Safety Description | S22 - Do not breathe dust. S24/25 - Avoid contact with skin and eyes. S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S28A - |
| UN IDs | UN 2811 6.1/PG 3 |
| WGK Germany | 3 |
| RTECS | DG4708000 |
| TSCA | Yes |
| HS Code | 29163900 |
| Hazard Class | 6.1 |
| Packing Group | III |
| Toxicity | LD50 orally in Rabbit: 473 - 735 mg/kg |
4-tert-butylbenzoate - Nature
Open Data Verified Data
colorless needle-like crystals or crystalline powders. The melting point of 164~165 deg C, the relative density of 1.142 (20 deg C). Insoluble in water, soluble in alcohol and benzene. This product has moderate toxicity.
Last Update：2024-01-02 23:10:35
4-tert-butylbenzoate - Safety
Open Data Verified Data
- This product has moderate toxicity. The LD50 was 73mg/kg. Wear protective clothing.
- should be stored in a cool, dry place, keep the container sealed. Keep away from strong oxidant and strong alkali.
Last Update：2022-01-01 10:43:06
4-tert-butylbenzoate - Introduction
Soluble in ethanol and benzene, insoluble in water. It's irritating. Solubility in water: 0.07g/L (20°C), solubility in other solvents: 21.4% acetone (20°C), 9% toluene (20°C), 2% petroleum ether (20°C)
Last Update：2022-10-16 17:30:28
4-tert-butylbenzoate - Use
Open Data Verified Data
This product is used for the production of alkyd resin modifier; Cutting oil, lubricating oil additives; Polypropylene nucleating agent; Stabilizer. The use of this product to modify the alkyd resin can improve the initial gloss, enhance the color, gloss, and so on.
Last Update：2022-01-01 10:43:05
4-tert-butylbenzoate - Reference Information
| LogP | 3.4 at 21℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | p-tert-butylbenzoic acid (PTBA) is a colorless needle-like crystal or crystalline powder, which is a derivative of benzoic acid, is an important organic synthesis intermediates, its main uses are:(1) used as a modifier for the production of alkyd resin;(2) used as cutting oil, lubricating oil additives;(3) used as polypropylene nucleating agent;(4) its barium salt, sodium salt, zinc salt and the like can be used as a stabilizer for polyvinyl chloride;(5) as a food preservative;(6) as a regulator of polyester polymerization and the like. |
| Application | p-tert-butylbenzoic acid is a colorless needle crystal or crystalline powder, which is an important organic synthesis intermediate. P-tert-butyl benzoic acid is mainly used in the production of alkyd resin modifier, cutting oil, lubricating oil additives, polypropylene nucleating agent, stabilizer. The modification of alkyd resin with P-tert-butyl benzoic acid can improve the initial gloss, enhance the color tone, gloss durability, speed up the drying time, and has excellent chemical resistance and soap water resistance. The amine salt is used as an oil additive, can play a role in improving the performance and rust prevention, when used as a stabilizer, is to use its barium salt, sodium salt, zinc salt, etc. |
| Use | organic synthesis intermediates. For the production of alkyd resin modifier, cutting oil, lubricating oil additives, polypropylene nucleating agent, stabilizer. With the product of alkyd resin modification can improve the initial gloss, improve color, gloss durability, speed up the drying time, has excellent chemical resistance and soap water resistance, using the product amine salt as oil additives, can play a role in improving the performance and rust prevention, when used as a stabilizer, is to use its barium salt, sodium salt, zinc salt, etc. for organic synthesis |
| production method | p-tert-butyl toluene is obtained by alkylation of toluene and then by oxidation. Raw material consumption quota: toluene 610kg/t, isobutylene 370kg/t. |
| category | flammable solid |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 568 mg/kg |
| stimulation data | eyes-rabbit 100 mg mild |
| flammability hazard characteristics | when exposed to heat, flame flammable; Thermal decomposition discharge of toxic and spicy stimulus smoke |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; Stored separately from oxidants |
| extinguishing agent | dry powder, carbon dioxide, foam |
| spontaneous combustion temperature | >510°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 02:00:12
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