HuagongsheHuagongshe Chemistry Print Report · For research reference only
Butanedioic acid, 2-methyl-, 1,4-dimethyl ester
)-2-methylsuccinate · Dimethyl pyrotartrate · DIMETHYL METHYLSUCCINATE · Dimethyl 2-methylsuccinate · imethyl2-methylbutanedioate · Methylsuccinic acid dimethyl · Dimethyl methylsuccinate 98% · dimethyl 2-methylbutanedioate
Identifiers & Physical Properties
| CAS No. | 1604-11-1 |
|---|---|
| Molecular formula | C7H12O4 |
| Average molar mass | 160.17 g/mol |
| Monoisotopic mass | 160.07355886 g/mol |
| SMILES | COC(=O)CC(C)C(=O)OC |
| InChIKey | NFOQJNGQQXICBY-UHFFFAOYSA-N |
| PubChem CID | 15350 |
| EC No. | 216-506-1 |
| DTXSID | DTXSID10870892 |
Chemical & Physical Properties
| XLogP | 0.4 |
|---|---|
| Topological polar surface area | 52.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 153 |
| Boiling point | 196 °C (lit.) |
| Density | 1.076 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.42(lit.) |
| Flash point | 182 °F |
| Storage conditions | Store at room temperature |
| Physical state | liquid |
| Color | Colourless |
| optical activity | 0.5300°(C=1g/100ml CHCL3) |
| InChI | 1S/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3 |
| InChIKey | NFOQJNGQQXICBY-UHFFFAOYSA-N |
| SMILES | COC(=O)CC(C)C(=O)OC |
| EPA Substance Registry System | Butanedioic acid, methyl-, dimethyl ester (1604-11-1) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 2 |
| TSCA inventory status | TSCA listed |
| Customs code | 2917198090 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
|---|---|
| Water hazard class (WGK) | 2 |
| TSCA inventory status | TSCA listed |
| Customs code | 2917198090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
Dimethyl methylsuccinate was used in the synthesis of β-half esters.