2-Methyloctane

CAS: 3221-61-2 | C9H20

2D Structure

Loading 3D structure...

CAS Registry Number

3221-61-2

SMILES

CCCCCCC(C)C

InChI Key

ZUBZATZOEPUUQF-UHFFFAOYSA-N

InChI

InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	128.26 g/mol	CAS Common Chemistry
	128.259 g/mol	RDKit
Density	0.71 g/cm³	CAS Common Chemistry
	0.7107 g/cm3 @ 20.1 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/2-Methyloctane	CAS Common Chemistry
Boiling Point	143.2 °C	CAS Common Chemistry
Canonical SMILES	CCCCCCC(C)C	CAS Common Chemistry
InChI	InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3	CAS Common Chemistry
InChI Key	InChIKey=ZUBZATZOEPUUQF-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-80.3 °C	CAS Common Chemistry
Name	2-Methyloctane	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	3.6128000000000027	RDKit
	3.6128	RDKit
	3.76	chempirical lib
Molar Refractivity	43.59700000000001 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	128.15650064 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 C9H20.