CAS No.: 629-11-8 — Hexane-1,6-diol (1,6-己二醇 )

1. Primary Information

English name:	Hexane-1,6-diol
CAS No.:	629-11-8
Molecular formula:	C₆H₁₄O₂
Molecular weight:	118.17 g/mol
SMILES:	C(CCCO)CCO
Structural class:
Other identifiers:	1,6-hexanediol hexamethylene glycol hexamethyleneglycol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100g	AR，98%	48	RT	in stock	-
Kehua Intelligence	500g	AR，98%	144	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 21 0 0 0 0 0 0 0999 V2000 4.2994 0.2896 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -0.2893 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 -0.4529 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 0.4527 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 0.3644 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -0.3645 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -0.5290 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 0.5291 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -1.1124 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 -1.0950 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 1.0946 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 1.1125 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 0.9956 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 1.0541 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -0.9961 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -1.0540 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -1.1359 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -1.1991 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 1.1362 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 1.1990 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 0.8034 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -0.8034 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

hexane-1,6-diol

4.2 InChI

InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

4.3 InChIKey

XXMIOPMDWAUFGU-UHFFFAOYSA-N

4.4 Canonical SMILES

C(CCCO)CCO

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)