Dipropyl Sebacate

CAS: 15419-91-7 | C16H30O4

2D Structure

Loading 3D structure...

CAS Registry Number

15419-91-7

SMILES

CCCOC(=O)CCCCCCCCC(=O)OCCC

InChI Key

UHGPEWTZABDZCE-UHFFFAOYSA-N

InChI

InChI=1S/C16H30O4/c1-3-13-19-15(17)11-9-7-5-6-8-10-12-16(18)20-14-4-2/h3-14H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	286.41 g/mol	CAS Common Chemistry
	286.412 g/mol	RDKit
Canonical SMILES	O=C(OCCC)CCCCCCCCC(=O)OCCC	CAS Common Chemistry
InChI	InChI=1S/C16H30O4/c1-3-13-19-15(17)11-9-7-5-6-8-10-12-16(18)20-14-4-2/h3-14H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=UHGPEWTZABDZCE-UHFFFAOYSA-N	CAS Common Chemistry
Name	Dipropyl sebacate	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	13	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	52.60000000000001 Å²	RDKit
	52.6 Å²	RDKit
LogP	4.013600000000004	RDKit
	4.0136	RDKit
Molar Refractivity	79.43600000000006 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.875	RDKit
	0.88	chempirical lib
Exact Mass	286.21440944 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C16H30O4.