CAS 1190-39-2 Propanedioic acid, dibutyl ester (HCID 136925)

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Basic information

CAS: 1190-39-2
Standard SMILES: CCCCOC(=O)CC(=O)OCCCC
InChIKey: NFKGQHYUYGYHIS-UHFFFAOYSA-N
Molecular formula: C11H20O4
Average molar mass: 216.27 g/mol
Monoisotopic mass: 216.13615912

Names & identifiers

Preferred name: Propanedioic acid, dibutyl ester
IUPAC: dibutyl propanedioate
English name: Malonic acid di-n-butyl ester
Molecular formula: C11H20O4
Molecular weight: 216.27

Names & synonyms

1190-39-2Propanedioic acid, dibutyl esterDTXSID30152288RefChem:1096747DTXCID9074779Dibutyl malonateMalonic Acid Dibutyl Esterdibutyl propanedioateMalonic acid, dibutyl esterDIBUTYLMALONATEPropanedioic acid, 1,3-dibutyl esterMalonic acid di-n-butyl ester

Show more names

DibutylMalonate>DI-N-BUTYL MALONATEmalonicaciddibutylester2,2-dibutylpropanedioatepropyldiacidibutyl ester

MFCD00053795di-n-Butyl malonate1,3-dibutyl propanedioatedibutyl propane-1,3-dioateSCHEMBL152233propanedioic acid dibutyl esterSCHEMBL2421338NFKGQHYUYGYHIS-UHFFFAOYSA-

Database identifiers

CAS: 1190-39-2
PubChem CID: 136925
DTXSID: DTXSID30152288
Nikkaji: J127.934C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 10
Heavy atoms: 15
Formal charge: 0
Complexity: 169

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: -83 °C · -83°C
Boiling point: 78 °C · 78°C 20mm
Density: 1 g/cm3 · 1 g/cm3
refractive index: 1.425 · 1.4250-1.4280
Flash point: 63 °C · 63°C
storage temp.: Sealed in dry,Room Temperature
solubility: Insoluble in water, soluble in alcohol and oils
form: clear liquid
pka: 11.82 · 11.82±0.46(Predicted)
color: Colorless to Almost colorless
Odor: Mild, ethereal-winey odor with a fruity undertone, yet somewhat hard or chemical
Symbol(GHS): 2 · GHS02
Signal word