Diethyl ethylmalonate
Basic information
- CAS
133-13-1- Standard SMILES
CCOC(=O)C(CC)C(=O)OCC- InChIKey
VQAZCUCWHIIFGE-UHFFFAOYSA-N- Molecular formula
- C9H16O4
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.10485899
Names & identifiers
- Preferred name
- Diethyl ethylmalonate
- IUPAC
- diethyl 2-ethylpropanedioate
- English name
- Diethyl ethylmalonate
- Molecular formula
- C9H16O4
- Molecular weight
- 188.22
Names & synonyms
DIETHYL ETHYLMALONATE133-13-1Diethyl 2-ethylmalonate1,3-diethyl 2-ethylpropanedioatePropanedioic acid, ethyl-, diethyl esterPropanedioic acid, 2-ethyl-, 1,3-diethyl esterMalonic acid, ethyl-, diethyl esterDiethyl ethylpropanedioate69G92OYR3MNSC 8706NSC-8706EINECS 205-093-3
Show more names
DEEMEthylmalonicesterEthylethylmalonateDiethylethylmalonatDiethyl EthylmaloteDIETHYL ETHYLAMAONATEDiethylEthylmalonate>Diethyl ethylmalonate,99%
2-ETHYLMALONIC ACID DIETHYL ESTERAI3-19481DTXSID7038739DIETHYL .ALPHA.-ETHYLMALONATEETHYLPROPANEDIOIC ACID DIETHYL ESTERDiethyl 2ethylmalonateRefChem:587220DTXCID5018739
Database identifiers
- CAS
133-13-1- PubChem CID
- 8610
- DTXSID
DTXSID7038739- UNII
- 69G92OYR3M
- EC Number
- 205-093-3
- Nikkaji
- J38.404F
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 158
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
Physical DescriptionClear colorless liquid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 0 °C · 0°C
- Boiling point
- 211 °C · 211 °C
- Density
- 1.01 · 1.01
- refractive index
- 1.42 · 1.42
- Flash point
- 88 °C · 88 °C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 2.87 g/l · 2.87g/l
- pka
- 13.17 · 13.17±0.46(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
- PH
- 4.46 at · 4.46 at 24.3℃ and 10g/L
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
This chemical does not meet GHS hazard criteria for 45.5% (5 of 11) of reports.
Warning
H227 (54.5%): Combustible liquid [Warning Flammable liquids]
P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanedioic acid, 2-ethyl-, 1,3-diethyl ester
REACH registered substance: Diethyl ethylmalonate (EC: 205-093-3)
Diethyl ethylmalonate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Dimethyl malonate and Ethyl malonate.
Hazard Classes and CategoriesFlam. Liq. 4 (54.5%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29171990
- Toxicity
- LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rat > 2000 mg/kg
- risk_code
- 36/37/38
- Signal word
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanedioic acid, 2-ethyl-, 1,3-diethyl ester: ACTIVE
Applications
UsesDiethyl Ethylmalonate is used in the synthesis of HIV-1 reverse transcriptase inhibitors. Also used in the preparation of Peloruside A, a novel antimitotic agent used as a potential anti-cancer agent.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
61 records
Compound notes
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