Octadecanenitrile

CAS: 638-65-3 · C18H35N

2D Structure

Loading 3D structure...

CAS Registry Number

638-65-3

SMILES

CCCCCCCCCCCCCCCCCC#N

InChI Key

RHSBIGNQEIPSCT-UHFFFAOYSA-N

InChI

InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	265.48 g/mol	CAS Common Chemistry
	265.4849999999999 g/mol	RDKit
	265.485 g/mol	RDKit
Density	0.83 g/cm³	CAS Common Chemistry
	0.8325 g/cm3 @ 20 °C	CAS Common Chemistry
Canonical SMILES	N#CCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=RHSBIGNQEIPSCT-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	41 °C	CAS Common Chemistry
Name	Octadecanenitrile	CAS Common Chemistry
Heavy Atom Count	19	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	15	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	23.79 Å²	RDKit
LogP	6.771480000000007	RDKit
	6.7715	RDKit
	6.36	chempirical lib
Molar Refractivity	85.15900000000008 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.9444	RDKit
	0.94	chempirical lib
Exact Mass	265.27695012 g/mol	RDKit
Boiling Point	362 °C @ 760 Torr	CAS Common Chemistry

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.

Convert

MW = 265.48 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)