CAS No.: 105-87-3 — Geranyl acetate (乙酸香叶酯)

1. Primary Information

English name:	Geranyl acetate
CAS No.:	105-87-3
Molecular formula:	C₁₂H₂₀O₂
Molecular weight:	196.29 g/mol
SMILES:	CC(=CCCC(=CCOC(=O)C)C)C
Structural class:
Other identifiers:	geraniol acetate geraniol acetate, (E)-isomer geraniol acetate, (Z)-isomer geranyl acetate nerol acetate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	GC≥98%	160	2-8℃	in stock	-
Kehua Intelligence	25ml	96%	28	2-8℃	in stock	-
Kehua Intelligence	100ml	96%	96	2-8℃	in stock	-
Kehua Intelligence	500ml	96%	432	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 33 0 0 0 0 0 0 0999 V2000 2.1420 0.2169 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 0.0123 0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 -2.1036 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 -1.0721 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -1.7297 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 0.2867 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 -1.5348 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.6123 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 1.4653 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -1.1974 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 2.7320 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 1.6572 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 0.6907 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 2.1889 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -3.0740 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 -2.2491 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 -1.0516 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -1.4170 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 0.2907 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 -1.6223 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -2.5534 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -0.8176 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 -1.3816 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -1.6255 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -1.6194 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 3.1941 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 2.5558 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 3.4449 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 2.3898 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 0.7471 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 2.0336 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 2.5780 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 2.5333 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 2.5587 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 10 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 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(2E)-3,7-dimethylocta-2,6-dienyl] acetate

4.2 InChI

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

4.3 InChIKey

HIGQPQRQIQDZMP-DHZHZOJOSA-N

4.4 Canonical SMILES

CC(=CCCC(=CCOC(=O)C)C)C

4.5 Isomeric SMILES

CC(=CCC/C(=C/COC(=O)C)/C)C

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)