CAS No.: 131-70-4 — Monobutyl phthalate (邻苯二甲酸单丁酯)

1. Primary Information

English name:	Monobutyl phthalate
CAS No.:	131-70-4
Molecular formula:	C₁₂H₁₄O₄
Molecular weight:	222.24 g/mol
SMILES:	CCCCOC(=O)C1=CC=CC=C1C(=O)O
Structural class:
Other identifiers:	mono-n-butyl phthalate monobutyl phthalate monobutyl phthalate, cobalt (2+) salt monobutyl phthalate, copper (2+) salt monobutyl phthalate, manganese (2+) salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	320	2-8℃	in stock	-
Kehua Intelligence	1g	AR	144	2-8℃	in stock	-
Kehua Intelligence	5g	AR	232	2-8℃	in stock	-
Kehua Intelligence	25g	AR	752	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 30 0 0 0 0 0 0 0999 V2000 1.1550 0.4243 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 0.2949 2.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -2.6674 -0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -2.2344 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 0.2681 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 0.0660 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 0.2466 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8722 0.0451 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 0.6198 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -0.4710 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 0.4286 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 1.9146 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -0.2599 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 2.1255 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 1.0384 -0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -1.8388 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 1.2194 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -0.5120 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 -0.8783 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 0.8697 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -0.7141 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 1.0549 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -0.7706 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 0.9875 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -0.0993 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 2.7658 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 -1.0855 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 3.1363 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 1.2030 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -3.5859 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 6 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 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-butoxycarbonylbenzoic acid

4.2 InChI

InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

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)

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)