Introduction：Basic information about CAS 13361-31-4|Isobutyl cyanoacetate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Isobutyl cyanoacetate |
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| CAS Number | 13361-31-4 | Molecular Weight | 141.16800 |
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| Density | 0.99 | Boiling Point | 112 °C (16 mmHg) |
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| Molecular Formula | C7H11NO2 | Melting Point | -26ºC |
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| MSDS | / | Flash Point | 106 °C |
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Names
| Name | Isobutyl Cyanoacetate |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 0.99 |
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| Boiling Point | 112 °C (16 mmHg) |
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| Melting Point | -26ºC |
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| Molecular Formula | C7H11NO2 |
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| Molecular Weight | 141.16800 |
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| Flash Point | 106 °C |
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| Exact Mass | 141.07900 |
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| PSA | 50.09000 |
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| LogP | 1.09928 |
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| Vapour Pressure | 0.304mmHg at 25°C |
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| Index of Refraction | 1.4212-1.4232 |
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| InChIKey | HRGQEKKNLHJZGZ-UHFFFAOYSA-N |
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| SMILES | CC(C)COC(=O)CC#N |
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| Water Solubility | IMMISCIBLE |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- AG4250000
- CHEMICAL NAME :
- Acetic acid, cyano-, isobutyl ester
- CAS REGISTRY NUMBER :
- 13361-31-4
- BEILSTEIN REFERENCE NO. :
- 1761677
- LAST UPDATED :
- 199701
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C7-H11-N-O2
- MOLECULAR WEIGHT :
- 141.19
- WISWESSER LINE NOTATION :
- NC1VO1Y1&1
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 4520 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- LONZA# Personal Communication from LONZA Ltd., CH-4002, Basel, Switzerland Volume(issue)/page/year: 13FEB1981
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Safety Information
| Hazard Codes | Xi:Irritant; |
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| Risk Phrases | R36/37/38 |
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| RTECS | AG4250000 |
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| HS Code | 2926909090 |
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Customs
| HS Code | 2926909090 |
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| Summary | HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0% |
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Synonyms
| 2-methylpropyl 2-cyanoacetate |
| Isobutyl cyanoacetate |
| Cyanoacetic Acid Isobutyl Ester |
| EINECS 236-422-9 |
| MFCD00044320 |
| Isobutyl 2-cyanoacetate |
