Diethyl butylmalonate

HCID 67244CAS 133-08-4
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCC(C(=O)OCC)C(=O)OCC
InChIKey
RPNFNBGRHCUORR-UHFFFAOYSA-N
Molecular formula
C11H20O4
Average molar mass
216.27 g/mol
Monoisotopic mass
216.13615912

Names & identifiers

Preferred name
Diethyl butylmalonate
IUPAC
diethyl 2-butylpropanedioate
English name
Diethyl butylmalonate
Molecular formula
C11H20O4
Molecular weight
216.27

Names & synonyms

Diethyl butylmalonate133-08-4Diethyl n-butylmalonateDiethyl 2-butylmalonateButylmalonic acid diethyl esterEthyl butylmalonatePropanedioic acid, butyl-, diethyl esterMalonic acid, butyl-, diethyl esterCYY2Q744WBn-Butylmalonic acid diethyl esterButylpropanedioic acid diethyl esterNSC-4565
Show more names
BMDEBUTYLMALONIC ESTERLABOTEST-BB LTBB001318DiethylButylmalonate>Diethyl butyl malmalateN-BUTYL DIETHYL MALONATE
EINECS 205-089-1AI3-06356pentane-1,1-dicarboxylic acidDTXSID90157895NSC 4565DIETHYL .ALPHA.-BUTYLMALONATEN-BUTYLMALONIC ACID DIETHYL ESTER [MI]RefChem:587199

Database identifiers

CAS
133-08-4
PubChem CID
67244
DTXSID
DTXSID90157895
UNII
CYY2Q744WB
EC Number
205-089-1
Nikkaji
J26.290K

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
52.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
9
Heavy atoms
15

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Melting point
238 °C · 238 °C
Boiling point
235 · 235-240 °C (lit.)
Density
0.983 g/mL · 0.983 g/mL at 25 °C (lit.)
vapor pressure
1 Pa · 1Pa at 20℃
refractive index
20 · n20/D 1.422(lit.)
Flash point
201 °F · 201 °F

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 108 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

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

Status: Active Update: 19-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18711

Propanedioic acid, butyl-, diethyl ester: 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
Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves
wgk
1
hs_code
29171990
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
24/25

Chemistry & industry

Applications

UsesDiethyl butylmalonate is used as a reagent in the synthesis of 2,5-dihydropyrrole formyl hydroxyamino derivatives as peptide deformylase inhibitors against drug-resistant bacteria.

General DescriptionDiethyl malonate (DEM) undergoes alkylation by ethyliodide, which is used to study the phase transfer catalysis (PTC) technique.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
青岛司臣生物科技有限公司15066846586 15712728865 13713086161 15066846586 · [email protected]

Related reactions

22 records
New reaction record

Linked notes

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