CAS No.: 99-76-3 — Methylparaben (羟苯甲酯；对羟基苯甲酸甲酯；尼泊金甲酯)

1. Primary Information

English name:	Methylparaben
CAS No.:	99-76-3
Molecular formula:	C₈H₈O₃
Molecular weight:	152.15 g/mol
SMILES:	COC(=O)C1=CC=C(C=C1)O
Structural class:
Other identifiers:	4-hydroxybenzoic acid methyl ester methyl p-hydroxybenzoate methyl-4-hydroxybenzoate methylparaben methylparaben, sodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥99%	64	Buy now	2-8℃	in stock	-
Kehua Intelligence	5ml	1000μg/ml in methanol	80	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	≥98.5%	32	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	≥98.5%	120	Buy now	2-8℃	in stock	-
Kehua Intelligence	20mg	HPLC≥98%	48	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl 4-hydroxybenzoate

4.2 InChI

InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

4.3 InChIKey

LXCFILQKKLGQFO-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -1.5 0 0
M  V30 2 O 2.59808 -0.5 0 0
M  V30 3 C 1.73205 -1.08247e-15 0 0
M  V30 4 O 1.73205 1 0 0
M  V30 5 C 0.866025 -0.5 0 0
M  V30 6 C 0.866025 -1.5 0 0
M  V30 7 C -3.61747e-16 -2 0 0
M  V30 8 C -0.866025 -1.5 0 0
M  V30 9 C -0.866025 -0.5 0 0
M  V30 10 C 0 0 0 0
M  V30 11 O -1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 8 11
M  V30 11 2 9 10
M  V30 END BOND
M  V30 END CTAB
M  END

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)