Diethyl propylmalonate

HCID 16552

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2163-48-6
Standard SMILES: CCCC(C(=O)OCC)C(=O)OCC
InChIKey: GRRSDGHTSMJICM-UHFFFAOYSA-N
Molecular formula: C10H18O4
Average molar mass: 202.25 g/mol
Monoisotopic mass: 202.12050906

Names & identifiers

Preferred name: Diethyl propylmalonate
IUPAC: diethyl 2-propylpropanedioate
English name: Diethyl propylmalonate
Molecular formula: C10H18O4
Molecular weight: 202.25

Names & synonyms

DIETHYL PROPYLMALONATE2163-48-6Propanedioic acid, propyl-, diethyl esterDTXSID60176018EINECS 218-492-2NSC 53659RefChem:587280DTXCID5098509218-492-2Diethyl 2-propylmalonatediethyl 2-propylpropanedioate1,3-diethyl 2-propylpropanedioate

Show more names

Diethyl propylETHYL PROPYLMALONATEDiethyl propylMalonaDiethyl propylmaloteValproic Acid Impurity 32Diethyl propylmalonate,99%

DIETHYL N-PROPYLMALONATEPropylmalonic acid diethyl esterMFCD00009168SCHEMBL31610Malonic acid, propyl-, diethyl esterAKOS002710272CS-W0155052-propyl-propanedioic acid diethyl ester

Database identifiers

CAS: 2163-48-6
PubChem CID: 16552
DTXSID: DTXSID60176018
EC Number: 218-492-2
Nikkaji: J47.719B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 14
Formal charge: 0
Complexity: 171

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Boiling point: 221 · 221-222 °C (lit.)
Density: 0.987 g/mL · 0.987 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.418(lit.)
Flash point: 197 °F · 197 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in Dichloromethane, Ethanol and Ethyl Acetate.
form: Oil
pka: 13.32 · 13.32±0.46(Predicted)
color: Clear Colourless
BRN: 510157 · 510157
InChI: InChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3
InChIKey: GRRSDGHTSMJICM-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(CCC)C(OCC)=O
CAS DataBase Reference: 2163 · 2163-48-6(CAS DataBase Reference)
NIST Chemistry Reference: Diethyl propylmalonate(2163-48-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Risk Statements: 10 · 10
Safety Statements: 16 · 16-24/25-36/37/39-15/16
WGK Germany: 3 · 3
HS Code: 29171900 · 29171900
Storage Class: 10 · 10 - Combustible liquids

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 · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: Propanedioic acid, propyl-, diethyl ester

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 29171900
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 16-24/25-36/37/39-15/16
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210e-P280a-P370+P378a-P403+P235-P501a

Chemistry & industry

Applications · 3 items

UsesA diester derivative in relation to aquatic toxicity to Tetrahymena

UsesDiethyl n-propylmalonate was used in the synthesis of propylacrylic acid (PAA).

UsesDiethyl propylmalonate was used in the synthesis of propylacrylic acid (PAA).

Upstream & downstream products

Downstream products

Suppliers100 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

18 records

New reaction record

HRID 137709As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 155690As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 325811As reactantuspto-grants-1984_04

HRID 421484As reactantuspto-grants-2012_01

HRID 429868As productuspto-grants-2001_11

HRID 617583As reactantuspto-grants-1999_09

HRID 745749As reactantuspto-grants-1986_07

HRID 833090As reactantTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

Loading…