Basic information
- CAS
597-04-6- Standard SMILES
CCOC(=O)C(C)(C)C(C)=O- InChIKey
NVAHZHOCRQCUBY-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.0942943
Names & identifiers
- Preferred name
- Ethyl 2,2-dimethylacetoacetate
- IUPAC
- ethyl 2,2-dimethyl-3-oxobutanoate
- English name
- 2,2-Dimethyl-acetoacetic acid ethyl ester
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
597-04-6Ethyl 2,2-dimethylacetoacetateButanoic acid, 2,2-dimethyl-3-oxo-, ethyl esterEINECS 209-892-8AI3-11095DTXSID00208403NSC 29039RefChem:138512DTXCID80130894209-892-8Ethyl 2,2-dimethyl-3-oxobutanoate2,2-DIMETHYL-3-OXO-BUTYRIC ACID ETHYL ESTER
Show more names
2,2-dimethyl-3-oxo-butanoicacidethylester3-keto-2,2-dimethyl-butyric acid ethyl ester
2,2-Dimethylacetoacetic acid ethyl esterMFCD06658443Ethyl2,2-dimethyl-3-oxobutanoateSCHEMBL556528NSC29039AB1430ethyl 2,2-dimethyl-3-oxo-butanoateNSC-29039
Database identifiers
- CAS
597-04-6- PubChem CID
- 69002
- DTXSID
DTXSID00208403- EC Number
- 209-892-8
- Nikkaji
- J135.648H
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 170
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Boiling point
- 182 °C · 182°C (estimate)
- Density
- 0.9759 · 0.9759
- refractive index
- 1.418 · 1.4180
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform (Slightly), Dichloromethane (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Clear Colorless
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
- HS Code
- 2918999090 · 2918999090
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
H227 (50%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (50%)
Safety data
- hs_code
- 2918999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
UsesUsed in the synthesis of esters of α,α-dimethyl-β-keto acids.
Uses2,2-Dimethyl-acetoacetic Acid Ethyl Ester is used in the synthesis of esters of α,α-dimethyl-β-keto acids.
Suppliers33 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海爱孜康医药研究有限公司18721109360 · [email protected]
西安华瑞致远生物科技有限公司18112972000 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
南京市华瑞生物医药科技有限公司18014824111
赛纳斯特化学（欢迎点击联系）021-60343070
上海敏寒医药科技有限公司17612188245 · [email protected]
郑州萃智医药科技有限公司19943855286 · [email protected]
Related reactions
2 records
Compound notes
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