2-Pentylthiophene

CAS: 4861-58-9 · C9H14S

2D Structure

Loading 3D structure...

CAS Registry Number

4861-58-9

SMILES

CCCCCc1cccs1

InChI Key

NOYVOSGVFSEKPR-UHFFFAOYSA-N

InChI

InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	154.28 g/mol	CAS Common Chemistry
	154.27799999999996 g/mol	RDKit
	154.278 g/mol	RDKit
Density	0.95 g/cm³	CAS Common Chemistry
	0.947 g/cm3 @ 18.7 °C	CAS Common Chemistry
Canonical SMILES	S1C=CC=C1CCCCC	CAS Common Chemistry
InChI	InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=NOYVOSGVFSEKPR-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-59.0 °C	CAS Common Chemistry
Name	2-Pentylthiophene	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	3.480800000000002	RDKit
	3.4808	RDKit
Molar Refractivity	47.54800000000004 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.5556	RDKit
Exact Mass	154.081621448 g/mol	RDKit
Boiling Point	118-120 °C @ 12 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 = 154.28 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.

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