Basic information
- CAS
5340-78-3- Standard SMILES
CCOC(=O)CC(C)(C)C- InChIKey
JWMNHAMYTBAUPI-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Names & identifiers
- Preferred name
- Ethyl 3,3-dimethylbutyrate
- IUPAC
- ethyl 3,3-dimethylbutanoate
- English name
- Ethyl tert-butylacetate
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
Ethyl tert-butylacetateEthyl 3,3-dimethylbutanoate5340-78-3Ethyl 3,3-dimethylbutyratetert-Butylacetic Acid Ethyl EsterW67MQQ79JAt-C4H9CH2C(O)OCH2CH3NSC-949EINECS 226-280-6Butanoic acid, 3,3-dimethyl-, ethyl ester3,3-DIMETHYLBUTANOIC ACID ETHYL ESTERJWMNHAMYTBAUPI-UHFFFAOYSA-
Show more names
RARECHEM AL BI 0708butylaceticethylesterEthyl3,3-dimethylbutanoateEthy 3,3-dimethylbutanoateEthyl tert-Butylacetate >tert-Butylacetic ethyl ester
DTXSID50201565NSC 949RefChem:138639DTXCID80124056226-280-6InChI=1/C8H16O2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3JWMNHAMYTBAUPI-UHFFFAOYSA-NEthyltert-butylacetate
Database identifiers
- CAS
5340-78-3- PubChem CID
- 79284
- DTXSID
DTXSID50201565- UNII
- W67MQQ79JA
- EC Number
- 226-280-6
- Nikkaji
- J217.906G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 144 · 144-146°C
- Density
- 0 · 0,86 g/cm3
- refractive index
- 1.4035 · 1.4035
- Flash point
- 34 °C · 34°C
- storage temp.
- Store at room temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 1749778 · 1749778
- InChI
- InChI=1S/C8H16O2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3
- InChIKey
- JWMNHAMYTBAUPI-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)CC(C)(C)C
- LogP
- 2.569 · 2.569 (est)
- FDA UNII
- 67 MQQ79JA · W67MQQ79JA
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- ridadr
- 3272
- hs_code
- 2915907098
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 23-24/25
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P241-P280a-P501a
Chemistry & industry
Applications
UsesEthyl tert-butylacetate is primarily used as an organic synthesis intermediate and solvent, and is widely applied in fields such as chemical synthesis and biological sample pretreatment.
Upstream & downstream products
Downstream products
Suppliers63 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
Related reactions
4 records
Compound notes
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