1,2,6-Hexanetriol

CAS: 106-69-4 | C6H14O3

2D Structure

Loading 3D structure...

CAS Registry Number

106-69-4

SMILES

OCCCCC(O)CO

InChI Key

ZWVMLYRJXORSEP-UHFFFAOYSA-N

InChI

InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	134.17 g/mol	CAS Common Chemistry
	134.175 g/mol	RDKit
Density	1.03 g/cm³	CAS Common Chemistry
	1.03 g/cm3 @ 20 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/1,2,6-Hexanetriol	CAS Common Chemistry
Boiling Point	170 °C	CAS Common Chemistry
Canonical SMILES	OCCCCC(O)CO	CAS Common Chemistry
InChI	InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2	CAS Common Chemistry
InChI Key	InChIKey=ZWVMLYRJXORSEP-UHFFFAOYSA-N	CAS Common Chemistry
Name	1,2,6-Hexanetriol	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	3	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	60.69 Å²	RDKit
LogP	-0.4977999999999999	RDKit
	-0.4978	RDKit
Molar Refractivity	34.02939999999999 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	134.094294308 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 C6H14O3.