Acetic acid tert-butyl ester
Tert-Butyl acetate
CAS: 540-88-5
Molecular Formula: C6H12O2
Acetic acid tert-butyl ester - Names and Identifiers
| Name | Tert-Butyl acetate |
| Synonyms | TLA TBAC(TM) T-BUTYL ACETATE Tert-Butyl acetate TERT-BUTYL ACETATE tertiarybutylacetate texacoleadappreciator tertiairybutylacetate Texaco lead appreciator Acetic acid tert-butyl ester |
| CAS | 540-88-5 |
| EINECS | 208-760-7 |
| InChI | InChI=1/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3 |
| InChIKey | WMOVHXAZOJBABW-UHFFFAOYSA-N |
Acetic acid tert-butyl ester - Physico-chemical Properties
| Molecular Formula | C6H12O2 |
| Molar Mass | 116.16 |
| Density | 0.866g/mLat 20°C(lit.) |
| Melting Point | -62°C |
| Boling Point | 98 °C |
| Flash Point | 60°F |
| Water Solubility | insoluble |
| Solubility | Miscible with alcohol and ether (Windholz et al., 1983). |
| Vapor Presure | 41 hPa (20 °C) |
| Vapor Density | 4.01 (vs air) |
| Appearance | Liquid |
| Color | Clear colorless |
| Odor | Fruity |
| Exposure Limit | NIOSH REL: TWA 200 ppm (950 mg/m3), IDLH 1,500 ppm; OSHA PEL:TWA 200 ppm; ACGIH TLV: TWA 200 ppm (adopted). |
| Merck | 14,1537 |
| BRN | 1699506 |
| Storage Condition | Store below +30°C. |
| Explosive Limit | 1.5%(V) |
| Refractive Index | n20/D 1.386(lit.) |
| Physical and Chemical Properties | Colorless liquid. Boiling point of 97.8 deg C, the relative density of 0.8695(20/4 deg C), refractive index of 1.3853, flash point of 15 deg C. With ethanol, ether miscible, insoluble in water. |
| Use | Used as chemical solvent, gasoline anti-shock agent, etc |
Acetic acid tert-butyl ester - Risk and Safety
| Hazard Symbols | F - Flammable |
| Risk Codes | R11 - Highly Flammable R66 - Repeated exposure may cause skin dryness or cracking |
| Safety Description | S16 - Keep away from sources of ignition. S23 - Do not breathe vapour. S25 - Avoid contact with eyes. S29 - Do not empty into drains. S33 - Take precautionary measures against static discharges. |
| UN IDs | UN 1123 3/PG 2 |
| WGK Germany | 1 |
| RTECS | AF7400000 |
| TSCA | Yes |
| HS Code | 29153990 |
| Hazard Class | 3 |
| Packing Group | III |
| Toxicity | LD50 orally in Rabbit: 4100 mg/kg |
Acetic acid tert-butyl ester - Reference Information
| olfactory threshold (Odor Threshold) | 0.071ppm |
| LogP | 1.64 at 21.7℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| use | used as chemical solvent, gasoline shockproof agent, etc. used as solvent for nitrocellulose, etc. used as gasoline shockproof additive, chemical solvent, gasoline shockproof agent, nitrocellulose, etc. |
| production method | 1. acetic anhydride method mixes tert-butanol, acetic anhydride and anhydrous zinc chloride, heats and refluxes for 2 hours, then cools, distilled to a temperature of 110 ℃, washed with water, washed with 10% potassium carbonate to neutral, dried with anhydrous potassium carbonate, and then distilled to collect 95-96 ℃ fraction to obtain the finished product. 2. The acetyl chloride method mixes tert-butanol, N,N-dimethylaniline and anhydrous ether, refluxes heated, adds acetyl chloride, controls the feeding temperature, maintains a medium reflux rate, adds 2/3 acetyl chloride, N,N-dimethylaniline hydrochloride crystals, cools in an ice bath, and then heats for 1h. Add water to dissolve all the solids, separate the ether layer, extract with cold 10% sulfuric acid, wash once with saturated sodium bicarbonate solution, dry with anhydrous sodium sulfate, and fractionate to obtain the finished product. 3. Acetyl chloride-magnesium method Mix magnesium powder, tert-butanol and anhydrous ether evenly, add acetyl chloride and anhydrous ether solution dropwise, add cooling, add cold potassium carbonate aqueous solution to decompose it, extract it with ether 3 times, dry it with calcium chloride, and distill to obtain the finished product. |
| category | flammable liquid |
| toxicity classification | poisoning |
| acute toxicity | oral administration-rat LD50: 4100 mg/kg; Inhalation-rat LC50: > 2230 mg/m3/4 h |
| stimulation data | skin-rabbit 450 mg/24 hours mild; Eye-rabbit 90 mg mild |
| explosive hazard characteristics | blastable when mixed with air |
| flammability hazard characteristics | flammability in case of open flame, high temperature and oxidant; Combustion produces stimulating smoke |
| storage and transportation characteristics | warehouse ventilation and low temperature drying; separate from oxidant |
| fire extinguishing agent | dry powder, carbon dioxide, foam |
| occupational standard | TWA 950 mg/m3; STEL 1210 mg/m3 |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
| immediate life-threatening and health concentration | 1,500 ppm |
Last Update：2024-04-09 21:21:28
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