Propyl Formate

CAS: 110-74-7 | C4H8O2

2D Structure

Loading 3D structure...

CAS Registry Number

110-74-7

SMILES

CCCOC=O

InChI Key

KFNNIILCVOLYIR-UHFFFAOYSA-N

InChI

InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	88.11 g/mol	CAS Common Chemistry
	88.10599999999998 g/mol	RDKit
	88.106 g/mol	RDKit
Density	0.93 g/cm³	CAS Common Chemistry
	0.92868 g/cm3 @ 40 °C	CAS Common Chemistry
Boiling Point	80.9 °C	CAS Common Chemistry
Canonical SMILES	O=COCCC	CAS Common Chemistry
InChI	InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=KFNNIILCVOLYIR-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-92.9 °C	CAS Common Chemistry
Name	Propyl formate	CAS Common Chemistry
Heavy Atom Count	6	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	26.3 Å²	RDKit
LogP	0.5694	RDKit
Molar Refractivity	22.306999999999995 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.75	RDKit
Exact Mass	88.052429496 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 C4H8O2.