Trans-1,4-Cyclohexanedimethanol

CAS: 3236-48-4 | C8H16O2

2D Structure

Loading 3D structure...

CAS Registry Number

3236-48-4

SMILES

OC[C@H]1CC[C@H](CO)CC1

InChI Key

YIMQCDZDWXUDCA-ZKCHVHJHNA-N

InChI

InChI=1/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2/t7-,8-

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	144.21 g/mol	CAS Common Chemistry
	144.21399999999997 g/mol	RDKit
	144.214 g/mol	RDKit
Canonical SMILES	OCC1CCC(CO)CC1	CAS Common Chemistry
InChI	InChI=1/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2/t7-,8-	CAS Common Chemistry
InChI Key	InChIKey=YIMQCDZDWXUDCA-ZKCHVHJHNA-N	CAS Common Chemistry
Melting Point	100-330 °C	CAS Common Chemistry
Name	trans-1,4-Cyclohexanedimethanol	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	40.46 Å²	RDKit
LogP	0.7773999999999999	RDKit
	0.7774	RDKit
Molar Refractivity	39.6196 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	144.115029752 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 C8H16O2.