Diethyl isopentylmalonate

HCID 79384CAS 5398-08-3

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Basic information

Standard SMILES: CCOC(=O)C(CCC(C)C)C(=O)OCC
InChIKey: MPJCIHOJXMCSIM-UHFFFAOYSA-N
Molecular formula: C12H22O4
Average molar mass: 230.3 g/mol
Monoisotopic mass: 230.15180918

Names & identifiers

Preferred name: Diethyl isopentylmalonate
IUPAC: diethyl 2-(3-methylbutyl)propanedioate
English name: Diethyl isoamylmalonate
Molecular formula: C12H22O4
Molecular weight: 230.3

Names & synonyms

Diethyl isopentylmalonateDTXSID20202281NSC 4569EINECS 226-424-8RefChem:587233DTXCID20124772226-424-8DIETHYL ISOAMYLMALONATE5398-08-3Diethyl 2-isopentylmalonatediethyl 2-(3-methylbutyl)propanedioateMFCD00026872

Show more names

(3-Methylbutyl)propaDiethyl isoamylmalonate 97%Diethylisopentylmalonate,98%Diethyl #niso-pentylmalonateisopentylmalonic acid diethyl esterDiethyl(1-methylbutyl)propanedioate

2-(3-methylbutyl)propanedioic acid diethyl esterNSC-4569Propanedioic acid, (3-methylbutyl)-, diethyl esterDiethyl2-isopentylmalonate1,3-diethyl 2-(3-methylbutyl)propanedioateUT8QT93GZ5Diethyl 3-methylbutylmalonateSCHEMBL335395

Database identifiers

CAS: 5398-08-3
PubChem CID: 79384
DTXSID: DTXSID20202281
UNII: UT8QT93GZ5
EC Number: 226-424-8
Nikkaji: J217.954G

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 16
Formal charge: 0
Complexity: 205

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Boiling point: 248 · 248-251°C
Density: 0 · 0,958 g/cm3
refractive index: 1.4255 · 1.4255 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3
InChIKey: MPJCIHOJXMCSIM-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(CCC(C)C)C(OCC)=O
CAS DataBase Reference: 5398 · 5398-08-3(CAS DataBase Reference)
FDA UNII: 8 QT93GZ5 · UT8QT93GZ5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
Safety Statements: 23 · 23-24/25
REACH Registrations: Active