CAS No.: 2315-68-6 — Propyl benzoate (苯甲酸丙酯)

1. Primary Information

English name:	Propyl benzoate
CAS No.:	2315-68-6
Molecular formula:	C₁₀H₁₂O₂
Molecular weight:	164.20 g/mol
SMILES:	CCCOC(=O)C1=CC=CC=C1
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2ml	HPLC≥98%	464	2-8℃	in stock	-
Kehua Intelligence	25ml	≥98%(HPLC)	44	2-8℃	in stock	-
Kehua Intelligence	100ml	≥98%(HPLC)	128	2-8℃	in stock	-
Kehua Intelligence	500ml	≥98%(HPLC)	252	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 0 0 0 0 0 0999 V2000 1.3171 0.1294 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 -2.0575 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 0.9115 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -0.3085 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 0.5230 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -0.2729 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -0.8435 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 -1.1105 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 1.1119 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -0.5633 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 1.6589 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 0.8213 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 1.5400 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 1.5281 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -0.9153 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -0.9173 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 -0.0607 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 1.4184 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -0.0742 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -2.1920 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 1.8025 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -1.2152 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 2.7371 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 1.2473 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 7 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 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 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

propyl benzoate

4.2 InChI

InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

4.3 InChIKey

UDEWPOVQBGFNGE-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCOC(=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)