1-Nonanethiol

CAS: 1455-21-6 · C9H20S

2D Structure

Loading 3D structure...

CAS Registry Number

1455-21-6

SMILES

CCCCCCCCCS

InChI Key

ZVEZMVFBMOOHAT-UHFFFAOYSA-N

InChI

InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	160.33 g/mol	CAS Common Chemistry
	160.32600000000002 g/mol	RDKit
	160.326 g/mol	RDKit
	160.319 g/mol	chempirical lib
Density	0.84 g/cm³	CAS Common Chemistry
	0.8386 g/cm3 @ 20 °C	CAS Common Chemistry
Boiling Point	220 °C	CAS Common Chemistry
Canonical SMILES	SCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=ZVEZMVFBMOOHAT-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-20.1 °C	CAS Common Chemistry
Name	1-Nonanethiol	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	7	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	3.6668000000000034	RDKit
	3.6668	RDKit
Molar Refractivity	51.84600000000004 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	160.12857164 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 = 160.33 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.

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