Diethyl ethylmalonate

HCID 8610CAS 133-13-1
Substructure searchFind similar structures

Basic information

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

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
75 · 75-77 °C/5 mmHg (lit.)
Density
1.004 g/mL · 1.004 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.416(lit.)
Flash point
191 °F · 191 °F
storage temp.
30 °C · Store below +30°C.

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 3 items

Chemical: Propanedioic acid, 2-ethyl-, 1,3-diethyl ester

Status: Active Update: 05-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17932

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

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

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [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]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]

Related reactions

61 records
New reaction record

Linked notes

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