Acetic acid CAS#: 64-19-7; ChemWhat Code: 881379
Identification
| Product Name | Acetic acid |
| IUPAC Name | acetic acid |
| Molecular Structure |  |
| CAS Registry Number | 64-19-7 |
| EINECS Number | 200-580-7 |
| MDL Number | MFCD00036152 |
| Beilstein Registry Number | 506007 |
| Synonyms | acetic acid ethanoic acid 64-19-7 Ethylic acid Vinegar acid Acetic acid glacial Glacial acetic acid Acetic acid, glacial Methanecarboxylic acid Acetasol Essigsaeure Acide acetique Vinegar Pyroligneous acid Azijnzuur Aceticum acidum Acido acetico Octowy kwas Aci-jel HOAc ethoic acid Kyselina octova AcOH Azijnzuur [Dutch] Ethanoic acid monomer Acetic Essigsaeure [German] Caswell No. 003 Otic Tridesilon Octowy kwas [Polish] Acetic acid (natural) Orthoacetic acid Acide acetique [French] Acido acetico [Italian] FEMA No. 2006 Kyselina octova [Czech] MeCOOH Otic Domeboro Acidum aceticum glaciale Acidum aceticum CH3-COOH acetic acid- CH3CO2H UN2789 UN2790 EPA Pesticide Chemical Code 044001 NSC 132953 NSC-132953 NSC-406306 BRN 0506007 Acetic acid, diluted Acetic acid-17O2 INS NO.260 Acetic acid [JAN] DTXSID5024394 MeCO2H CHEBI:15366 AI3-02394 CH3COOH INS-260 Q40Q9N063P E-260 10.Methanecarboxylic acid CHEMBL539 NSC-111201 NSC-112209 NSC-115870 NSC-127175 Acetic acid-2-13C,d4 INS No. 260 DTXCID304394 E 260 Acetic-13C2 acid (8CI,9CI) Ethanoat Shotgun MFCD00036152 Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid 68475-71-8 Acetic Acid-2-13C-2,2,2-d3 C2:0 acetyl alcohol Orlex Vosol 63459-47-2 ACETIC-1-13C-2-D3 ACID-1 H (D) WLN: QV1 ACETIC ACID (MART.) ACETIC ACID [MART.] Acetic acid, >=99.7% 285977-76-6 FEMA Number 2006 ACETIC-13C2-2-D3 ACID, 97 ATOM % 13C, 97 ATOM % D Acetic acid, ACS reagent, >=99.7% 57745-60-5 ACY HSDB 40 CCRIS 5952 79562-15-5 methane carboxylic acid EINECS 200-580-7 Acetic acid 0.25% in plastic container Essigsaure Ethylate acetic aicd acetic-acid Glacial acetate acetic cid actic acid UNII-Q40Q9N063P acetic -acid Distilled vinegar Methanecarboxylate Acetic acid, glacial [USP:JAN] Acetasol (TN) Acetic acid,glacial Vinegar (Salt/Mix) 3,3′-(1,4-phenylene)dipropiolic acid HOOCCH3 546-67-8 Acetic acid LC/MS Grade ACETIC ACID [II] ACETIC ACID [MI] Acetic acid, ACS reagent bmse000191 bmse000817 bmse000857 Otic Domeboro (Salt/Mix) EC 200-580-7 Acetic acid (JP17/NF) ACETIC ACID [F |
| Molecular Formula | C2H4O2 |
| Molecular Weight | 60.05 |
| InChI | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) |
| InChI Key | QTBSBXVTEAMEQO-UHFFFAOYSA-N |
| Isomeric SMILES | CC(=O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN115626918 | Phenylfuran-tetrahydroisoquinoline compound as well as preparation and application thereof | 2023 |
Physical Data
| Appearance | Transparent ilquid,no visible impurities |
| Moisture | ≤0.115%(m/m) |
| Acetaldehyde | ≤0.030%(m/m) |
| Permanganate Time | ≥30min |
| Melting Point, °C |
| 16.7 |
| 16.6 |
| 16.53 |
| 16.6 |
| 16.5 – 16.55 |
| 16.5 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 117.94 | 760.051 |
| 117.79 | 760.014 |
| 117.9 | |
| 118.28 | 760.051 |
| 118 | |
| 117.9 | 760.051 |
| Density, g·cm-3 | Measurement Temperature, °C |
| 1.049 | 19.99 |
| 1.02161 | 44.99 |
| 1.02704 | 39.99 |
| 1.03261 | 34.99 |
| 1.03844 | 29.99 |
| 1.0439 | 24.99 |
| 1.0469 | 24.99 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Adsorption isotherm | 25 | CF3 functionalized MIL-53(Al) | |
| Adsorption | C30H28N4O4 | ||
| Adsorption | SAPO-34 | ||
| Adsorption | neat (no solvent, gas phase) | aluminum oxide |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 13C | |||
| Chemical shifts, Spectrum | 1H | water-d2 | ||
| Chemical shifts | 1H | heavy water | 400 | |
| Chemical shifts | 1H | -163.16 | 500 | |
| Chemical shifts | 1H | heavy water | 400.1 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Spectrum | ||
| ATR (attenuated total reflectance), Bands, Spectrum | ||
| Spectrum | gas | -195.16 |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | H2O | 175 – 350 nm |
| Spectrum | 190 – 240 nm | |
| Spectrum | 180 – 250 nm | |
| Absorption maxima |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Acetic acid CAS 64-19-7
| Conditions | Yield |
| With methanesulfonic acid In cyclohexane; butanone at 80℃; under 760.051 Torr; Reagent/catalyst; Temperature; Solvent; Large scale; Experimental Procedure Esterification raw material 9.2kgGlycerin and water-carrying agent 3kg butanone were added to a 30L atmospheric pressure reaction kettle, and the esterification reaction was carried out.It is a reversible reaction and produces water. In order to increase the conversion rate, water can be used to separate water from the reaction system. The material that can be used as a water-carrying agent must react with water to produce an azeotrope so that the water is more easily distilled out, and the solubility in water is small, and in this scheme, cyclohexane is used as a water-carrying agent.In addition, methanesulfonic acid was added to the reaction vessel as a catalyst for the esterification reaction, and the reaction vessel was heated to 80 ° C as a reaction temperature, and then 6 kg of another esterification raw material acetic acid was gradually added to the reaction vessel to cause it to occur. The esterification reaction produces glycerol monoacetate and water. Moreover, the reaction can be simultaneously applied to a reflux system with a water separator, and the water phase of the lower layer is separated by a water separator to obtain an oil phase of the upper layer, wherein the target product glycerin monoacetate is contained in the oil phase.The product in the reaction system can also be subjected to purification treatment. Specifically, the obtained oil phase is separated by a rectification column, and the water-carrying cyclohexane and the unreacted esterified raw material acetic acid in the oil phase are removed by vacuum distillation, and the heavy fraction at the bottom of the bottom is obtained. Pure glycerol monoacetate, the corresponding yield of this product is as high as 89.2%. | 89.2% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Danger |
| GHS Hazard Statements | H226 (99.72%): Flammable liquid and vapor [Warning Flammable liquids] H314 (99.96%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (14.58%): Causes serious eye damage [Danger Serious eye damage/eye irritation] |
| Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
No data available
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 60.0526 |
| logP | -0.08 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 37.3 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Quantitative Results | |||
| 1 of 4,093 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | Derivatives of 2-(iminomethyl)amino-phenyl, their preparation, their use as medicaments and the pharmaceutical compositions containing them | ||
| 2 of 4,093 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | Process for purifying carbon dioxide-containing gas streams | ||
| 3 of 4,093 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | Substituted hydrazine mitomycin analogs | ||
| 4 of 4,093 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | Vitamin D3 metabolites. I. Synthesis of 25-hydroxycholesterol. | ||
| 5 of 4,093 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | Cob(I)alamin as catalyst. IV. Reduction of α,β-unsaturated nitriles | ||
| 6 of 4,093 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | Preparation of 29-acetoxy-30-norlupan-20-one derivatives with the substituted ring C | ||
| 7 of 4,093 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | STRUCTURE OF HELICOBASIDIN, A NOVEL BENZOQUINONE FROM HELICOBASIDIUM | ||
| 8 of 4,093 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | Bile acids and steroids. XXXV. Some A-ring aromatic steriods having oxygen functions at C-16 and their pharmacological activities. | ||
| 9 of 4,093 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | Studies on telomers and oligomers of vinylene carbonate. VI. Stereoselective conversion of vinylene carbonate telomers to trans unsaturated phosphate esters and their chemical behaviors | ||
| 10 of 10 | Comment (Pharmacological Data) | Bioactivities present | |
| Reference | Substituted cyclopropyl benzamides and pharmaceutical preparations and methods of use employing such compounds |
| Use Pattern |
| ACETIC ACID is manufacture of vinyl acetate, acetic anhydride, acetic ester, acetate, ethyl cellulose, and chloro acetic acid. It can also be used in the field of synthetic fiber, binding agent, pharmacy, fertilizer and dyeing raw material, and in the field of plastic, rubber and printing as solvent. |
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