Results for:
PubChem ID: 7761

Diethyl Propanedioate

Compound Details

Synonymous names
DIETHYL MALONATE
105-53-3
Diethyl propanedioate
Ethyl malonate
Propanedioic acid, diethyl ester
Malonic ester
Carbethoxyacetic ester
Dicarbethoxymethane
Malonic acid, diethyl ester
1,3-diethyl propanedioate
Ethyl propanedioate
Malonic acid diethyl ester
Ethyl methanedicarboxylate
Methanedicarboxylic acid, diethyl ester
Ethyl malonate (VAN)
FEMA No. 2375
NSC 8864
EINECS 203-305-9
propanedioic acid diethyl ester
CCRIS 9480
UNII-53A58PA183
AI3-00656
NSC-8864
MFCD00009195
Propanedioic acid, 1,3-diethyl ester
53A58PA183
DTXSID7021863
HSDB 8438
EC 203-305-9
NSC-136903
DTXCID701863
CAS-105-53-3
Malonic acid diethyl
dietyl malonate
malonic acid-diethylester
CH2(COOEt)2
Diethyl propanedioate, 9CI
SCHEMBL8636
ETHYL MALONATE [MI]
WLN: 2OV1VO2
DIETHYL MALONATE [FCC]
CHEMBL177114
DIETHYL MALONATE [FHFI]
FEMA 2375
Diethyl malonate, >=98%, FG
NSC8864
CHEBI:167785
AMY37124
STR00319
Tox21_201362
Tox21_302931
BBL027742
BDBM50502172
Diethyl malonate, analytical standard
s6208
STL281878
AKOS000118957
CS-W020637
Diethyl malonate, ReagentPlus(R), 99%
NCGC00249033-01
NCGC00256502-01
NCGC00258914-01
DB-051013
Diethyl malonate, purum, >=97.0% (GC)
M0029
NS00001108
Diethyl malonate, puriss., >=99.0% (GC)
EN300-19208
D78522
Diethyl malonate, Vetec(TM) reagent grade, 98%
A801257
Q-200975
Q27887610
F1908-0063
Z104473166
PROPANEDIOIC ACID,DIETHYL ESTER (MALONIC ACID,DIETHYL ESTER)
InChI=1/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H
Microorganism:

Yes

IUPAC namediethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC
InchiInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
FormulaC7H12O4
PubChem ID7761
Molweight160.17
LogP1
Atoms11
Bonds6
H-bond Acceptor4
H-bond Donor0
Chemical Classificationasters
CHEBI-ID167785
Supernatural-IDSN0159042

mVOC Specific Details

Boiling Point
DegreeReference
200 °C peer reviewed
Volatilization
The Henry's Law constant for diethyl malonate is estimated as 2.0X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 0.19 mm Hg(1), and water solubility, 2.0X10+4 mg/L(2). This Henry's Law constant indicates that diethyl malonate is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 23 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 173 days(SRC). Diethyl malonate's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). In chemical stimulant studies simulating chemical warfare agents, diethyl malonate deposited to dry soil and foliar surfaces is rapidly lost through volatilization processes with observed half-lives on soil of about 2 hours (fast) to 5-16 hours (residual material)(4); foliar half-lives ranged from 1 to 242 hours(4).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of diethyl malonate can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that diethyl malonate is expected to have very high mobility in soil(SRC).
Vapor Pressure
PressureReference
0.26
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeQin et al. 2024
ProkaryotaLactobacillus PlantarumZhang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno
ProkaryotaLactobacillus PlantarumHabanero pepperGC–IMSno