1-Tridecanol

CAS: 112-70-9 · C13H28O

2D Structure

Loading 3D structure...

CAS Registry Number

112-70-9

SMILES

CCCCCCCCCCCCCO

InChI Key

XFRVVPUIAFSTFO-UHFFFAOYSA-N

InChI

InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	200.37 g/mol	CAS Common Chemistry
	200.36599999999996 g/mol	RDKit
	200.366 g/mol	RDKit
Density	0.82 g/cm³	CAS Common Chemistry
	0.8223 g/cm3 @ 31 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/1-Tridecanol	CAS Common Chemistry
Canonical SMILES	OCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=XFRVVPUIAFSTFO-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	32.5 °C	CAS Common Chemistry
Name	1-Tridecanol	CAS Common Chemistry
Heavy Atom Count	14	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	11	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	20.23 Å²	RDKit
LogP	4.289700000000004	RDKit
	4.2897	RDKit
Molar Refractivity	63.54680000000006 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	200.214015516 g/mol	RDKit
Boiling Point	152 °C @ 14 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 = 200.37 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.

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