CAS No.: 120-50-3 — Isobutyl benzoate (苯甲酸异丁酯)

1. Primary Information

English name:	Isobutyl benzoate
CAS No.:	120-50-3
Molecular formula:	C₁₁H₁₄O₂
Molecular weight:	178.23 g/mol
SMILES:	CC(C)COC(=O)C1=CC=CC=C1
Structural class:
Other identifiers:	isobutyl benzoate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	160	RT	in stock	-
Kehua Intelligence	25g	>99%(GC)	92	RT	in stock	-
Kehua Intelligence	500g	>99%(GC)	920	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 -1.0673 -0.0539 0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 -2.1477 -0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 0.5065 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -0.6049 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 1.5429 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -0.0834 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 -0.3053 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 -0.9408 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -1.0835 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 1.0695 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 -0.4774 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 1.6757 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 0.9023 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 1.0265 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 -1.3362 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 -1.1181 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 2.3311 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 1.0833 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 2.0217 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5648 0.7032 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9020 -0.7973 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 -0.6065 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -2.1594 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 1.7054 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -1.0794 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 2.7499 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 1.3742 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-methylpropyl benzoate

4.2 InChI

InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

4.3 InChIKey

KYZHGEFMXZOSJN-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)COC(=O)C1=CC=CC=C1

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)