CAS No.: 120-51-4 — Benzyl Benzoate (苯甲酸苄酯)

1. Primary Information

English name:	Benzyl Benzoate
CAS No.:	120-51-4
Molecular formula:	C₁₄H₁₂O₂
Molecular weight:	212.24 g/mol
SMILES:	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
Structural class:
Other identifiers:	Acaril Acarosan Ansar Antiscabiosum Ascabiol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	500mg	HPLC≥99%	544	2-8℃	in stock	-
Kehua Intelligence	500ml	CP，99%	52	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 0 0 0 0 0 0999 V2000 0.0384 0.5677 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 2.4489 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 0.4999 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 1.3848 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 0.2801 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 0.0929 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 0.0951 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 1.2167 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 -0.7297 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -0.7276 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 0.7551 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 -1.0932 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6711 -1.1399 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 -0.1431 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -1.9914 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -1.5163 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 2.0296 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 2.0313 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 0.4046 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 0.4086 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -1.0514 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 -1.0476 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 1.8210 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -1.5085 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 -1.7807 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 0.2266 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 -3.0609 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -2.2157 0.0005 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 6 2 0 0 0 0 3 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

benzyl benzoate

4.2 InChI

InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

4.3 InChIKey

SESFRYSPDFLNCH-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2

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)