CAS No.: 112-14-1 — Octyl acetate (醋酸辛酯（乙酸辛酯）)

1. Primary Information

English name:	Octyl acetate
CAS No.:	112-14-1
Molecular formula:	C₁₀H₂₀O₂
Molecular weight:	172.26 g/mol
SMILES:	CCCCCCCCOC(=O)C
Structural class:
Other identifiers:	acetic acid octyl ester octyl acetate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	0.5ml	GC≥98%	57	Buy now	2-8℃	in stock	-
Kehua Intelligence	5ml	GC≥98%	240	Buy now	2-8℃	in stock	-
Kehua Intelligence	25ml	98%	32	Buy now	2-8℃	in stock	-
Kehua Intelligence	100ml	98%	60	Buy now	2-8℃	in stock	-
Kehua Intelligence	500ml	98%	208	Buy now	2-8℃	in stock	-
Kehua Intelligence	20mg	HPLC≥98%	48	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 31 0 0 0 0 0 0 0999 V2000 -3.2872 0.5204 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 -1.2765 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 0.4021 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -0.4414 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 -0.4328 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 0.3949 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 0.4582 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4287 -0.4951 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -0.3634 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 0.3308 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -0.0728 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 0.9755 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 1.0196 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 1.0925 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 -1.1023 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -1.0895 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -1.1106 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -1.0559 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 1.0101 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 1.0807 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 1.1274 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.1117 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -1.1658 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -1.1245 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 -0.9992 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -0.9973 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 0.9509 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 0.9880 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5779 -0.3251 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 1.5908 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 1.5921 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 0.4919 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

octyl acetate

4.2 InChI

InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3

4.3 InChIKey

YLYBTZIQSIBWLI-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCCCCCOC(=O)C

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)