Methyl Acetoacetate (CAS 105-45-3) — formula C5H8O3, molecular weight 116.11; category pharmaceutical intermediates and APIs.
| CAS Number | 105-45-3 |
|---|---|
| Molecular Formula | C5H8O3 |
| Molecular Weight | 116.11 |
| Melting Point | -112 °F (USCG, 1999) |
| Boiling Point | 336 to 338 °F at 760 mmHg (USCG, 1999) |
| LogP | 0 |
| Applications | Uses: Used for organic synthesis and as solvent for cellulose ethers, [HSDB], Solvent for cellulose ethers, component of solvent mixtures for cellulose esters, chemical intermediate for org compounds., Used in synthesis of nifedipine., Principal Uses: herbicides, pesticides, chemical synthesis, protection of NH2 groups., From table, Principal outlets for MAA are the manufacture of the organophosphorus insecticide diazinon and the uracil herbicides bromacil and terbacil., ... Amine protecting agent in the manufacture of antibiotics and synthetic sweeteners., Use Classification: Fragrance Ingredients, Industry Uses: Intermediate, Consumer Uses: Insulators, Intermediate, Cleaning agent, Methods of Manufacturing: Reaction of methyl acetate with sodium methoxide, Acetoacetic esters are generally made from diketene and the corresponding alcohol as a solvent in the presence of a catalyst. In the case of liquid alcohols, manufacturing is carried out by continuous reaction in a tubular reactor with carefully adjusted feeds of diketene, alcohol, and catalyst, or alcohol-catalyst blend followed by continuous purification. For solid alcohol, an inert solvent is used. Catalysts used include strong acids, tertiary amines, salts such as sodium acetate, organophosphorus compounds, and organometallic compounds., Acetoacetic Esters, Formulations, Preparations:, Available as, liquid grades, assay 98%, U.S. Production: 2023: 1, 000, 000 - <2, 500, 000 lb, 2022: 550, 000 - <1, 2021: 850, 2020: 10, 000 - <25, Butanoic acid, 3-oxo-, methyl ester is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and, or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B, 51FR21438)., (1972) PROBABLY GREATER THAN 9.08X10+5 GRAMS, (1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS, General Manufacturing Information: All Other Basic Organic Chemical Manufacturing, Synthetic Dye and Pigment Manufacturing, methyl ester: ACTIVE, Total U.S. annual production of MAA and EAA combined is estimated to be 6000-7000 metric tons. |
| Category | Pharmaceutical Intermediates |
Documented applications: Uses: Used for organic synthesis and as solvent for cellulose ethers, [HSDB], Solvent for cellulose ethers, component of solvent mixtures for cellulose esters, chemical intermediate for org compounds., Used in synthesis of nifedipine., Principal Uses: herbicides, pesticides, chemical synthesis, protection of NH2 groups., From table, Principal outlets for MAA are the manufacture of the organophosphorus insecticide diazinon and the uracil herbicides bromacil and terbacil., ... Amine protecting agent in the manufacture of antibiotics and synthetic sweeteners., Use Classification: Fragrance Ingredients, Industry Uses: Intermediate, Consumer Uses: Insulators, Intermediate, Cleaning agent, Methods of Manufacturing: Reaction of methyl acetate with sodium methoxide, Acetoacetic esters are generally made from diketene and the corresponding alcohol as a solvent in the presence of a catalyst. In the case of liquid alcohols, manufacturing is carried out by continuous reaction in a tubular reactor with carefully adjusted feeds of diketene, alcohol, and catalyst, or alcohol-catalyst blend followed by continuous purification. For solid alcohol, an inert solvent is used. Catalysts used include strong acids, tertiary amines, salts such as sodium acetate, organophosphorus compounds, and organometallic compounds., Acetoacetic Esters, Formulations, Preparations:, Available as, liquid grades, assay 98%, U.S. Production: 2023: 1, 000, 000 - <2, 500, 000 lb, 2022: 550, 000 - <1, 2021: 850, 2020: 10, 000 - <25, Butanoic acid, 3-oxo-, methyl ester is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and, or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B, 51FR21438)., (1972) PROBABLY GREATER THAN 9.08X10+5 GRAMS, (1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS, General Manufacturing Information: All Other Basic Organic Chemical Manufacturing, Synthetic Dye and Pigment Manufacturing, methyl ester: ACTIVE, Total U.S. annual production of MAA and EAA combined is estimated to be 6000-7000 metric tons..
Methyl Acetoacetate is a pharmaceutical intermediate or API compound with CAS registry number 105-45-3 and molecular formula C5H8O3 (molecular weight 116.11), belonging to the pharmaceutical intermediates and APIs segment of chemical raw materials.
CAS number: 105-45-3
Its molecular formula C5H8O3 comprises 5 C, 8 H, 3 O atoms.
Also known as: Methyl Acetoacetate · 乙酰乙酸甲酯
Category: pharmaceutical intermediates and APIs
The CAS registry number of Methyl Acetoacetate is 105-45-3.
Molecular formula C5H8O3, molecular weight 116.11.
It is also registered under: Methyl Acetoacetate, 乙酰乙酸甲酯.
Recorded applications: Uses: Used for organic synthesis and as solvent for cellulose ethers, [HSDB], Solvent for cellulose ethers, component of solvent mixtures for cellulose esters, chemical intermediate for org compounds., Used in synthesis of nifedipine., Principal Uses: herbicides, pesticides, chemical synthesis, protection of NH2 groups., From table, Principal outlets for MAA are the manufacture of the organophosphorus insecticide diazinon and the uracil herbicides bromacil and terbacil., ... Amine protecting agent in the manufacture of antibiotics and synthetic sweeteners., Use Classification: Fragrance Ingredients, Industry Uses: Intermediate, Consumer Uses: Insulators, Intermediate, Cleaning agent, Methods of Manufacturing: Reaction of methyl acetate with sodium methoxide, Acetoacetic esters are generally made from diketene and the corresponding alcohol as a solvent in the presence of a catalyst. In the case of liquid alcohols, manufacturing is carried out by continuous reaction in a tubular reactor with carefully adjusted feeds of diketene, alcohol, and catalyst, or alcohol-catalyst blend followed by continuous purification. For solid alcohol, an inert solvent is used. Catalysts used include strong acids, tertiary amines, salts such as sodium acetate, organophosphorus compounds, and organometallic compounds., Acetoacetic Esters, Formulations, Preparations:, Available as, liquid grades, assay 98%, U.S. Production: 2023: 1, 000, 000 - <2, 500, 000 lb, 2022: 550, 000 - <1, 2021: 850, 2020: 10, 000 - <25, Butanoic acid, 3-oxo-, methyl ester is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and, or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B, 51FR21438)., (1972) PROBABLY GREATER THAN 9.08X10+5 GRAMS, (1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS, General Manufacturing Information: All Other Basic Organic Chemical Manufacturing, Synthetic Dye and Pigment Manufacturing, methyl ester: ACTIVE, Total U.S. annual production of MAA and EAA combined is estimated to be 6000-7000 metric tons..
Category: Pharmaceutical Intermediates.
Independent reference data for Methyl Acetoacetate (CAS 105-45-3), compiled from public chemistry databases.
| CAS Registry Number | 105-45-3 |
|---|---|
| PubChem CID | 7757 |
| Molecular formula | C5H8O3 |
| IUPAC name | methyl 3-oxobutanoate |
| UNII (FDA) | CW4I82QAX1 |
| Molecular Weight | 116.11 |
|---|---|
| XLogP3 | 0 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 116.047344113 |
| Monoisotopic Mass | 116.047344113 |
| Topological Polar Surface Area | 43.4 |
| Heavy Atom Count | 8 |
| Boiling Point | 336 to 338 °F at 760 mmHg (USCG, 1999) |
|---|---|
| Boiling Point | 171.7 °C |
| Boiling Point | 169.00 °C. @ 760.00 mm Hg |
| Melting Point | -112 °F (USCG, 1999) |
| Melting Point | -80 °C |
| Melting Point | -27 °C |
| Flash Point | 158 °F (USCG, 1999) |
| Flash Point | 170 °F (77 °C) (open cup) |
| Flash Point | 77 °C c.c. |
| Solubility | 500.0 mg/mL |
METHYL ACETOACETATE; Methyl 3-oxobutanoate; 105-45-3; Methylacetoacetate; Methyl acetylacetate; Acetoacetic acid methyl ester; Methyl 3-oxobutyrate; 3-Oxobutanoic acid methyl ester; Methyl acetylacetonate; Butanoic acid, 3-oxo-, methyl ester; Acetoacetic methyl ester; 1-Methoxybutane-1,3-dione; Acetoacetic acid, methyl ester; Methylester kyseliny acetoctove; DTXSID9026716; CW4I82QAX1
| Regulatory & Food Contact | EU Flavoring substances Flavoring Agents |
|---|---|
| GHS notification summary | 0.6% (12 / 1934) |
| GHS notification summary | 0.6% (12 / 1934) |
|---|---|
| Reported hazard statements | H319, H227, H336 |
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Methyl Acetoacetate · CAS 105-45-3 · C5H8O3. UNII CW4I82QAX1. Boiling Point: 336 to 338 °F at 760 mmHg (USCG, 1999); Boiling Point: 171.7 °C; Boiling Point: 169.00 °C. @ 760.00 mm Hg.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 乙酰乙酸甲酯