CAS No.: 111-70-6 — 1-Heptanol (正庚醇)

1. Primary Information

English name:	1-Heptanol
CAS No.:	111-70-6
Molecular formula:	C₇H₁₆O
Molecular weight:	116.20 g/mol
SMILES:	CCCCCCCO
Structural class:
Other identifiers:	1 Heptanol 1-Heptanol Alcohol, Heptyl Heptanol Heptyl Alcohol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	GC≥99.8%	160	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 23 0 0 0 0 0 0 0999 V2000 -4.3245 0.3041 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 0.4267 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -0.4710 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -0.3541 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 0.3581 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 0.5421 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -0.5247 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.2812 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 1.0746 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 1.0866 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -1.1186 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.1246 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.9828 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -1.0332 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 0.9963 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 1.0416 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 1.1958 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 1.1880 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 -1.1379 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -1.1882 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 -0.9278 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 0.3774 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 -0.9116 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 0.8238 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

heptan-1-ol

4.2 InChI

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

4.3 InChIKey

BBMCTIGTTCKYKF-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCCCCO

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)