1-Heneicosanol

CAS: 15594-90-8 · C21H44O

2D Structure

Loading 3D structure...

CAS Registry Number

15594-90-8

SMILES

CCCCCCCCCCCCCCCCCCCCCO

InChI Key

FIPPFBHCBUDBRR-UHFFFAOYSA-N

InChI

InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	312.58 g/mol	CAS Common Chemistry
	312.582 g/mol	RDKit
Canonical SMILES	OCCCCCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=FIPPFBHCBUDBRR-UHFFFAOYSA-N	CAS Common Chemistry
Name	1-Heneicosanol	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	19	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	20.23 Å²	RDKit
LogP	7.410500000000009	RDKit
	7.4105	RDKit
	8.15	chempirical lib
Molar Refractivity	100.48280000000008 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	312.33921602799995 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.

Convert

MW = 312.58 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)