CAS No.: 1219802-67-1 — Propylparaben (对羟基苯甲酸丙酯)

1. Primary Information

English name:	Propylparaben
CAS No.:	1219802-67-1
Molecular formula:	C₁₀H₁₂O₃
Molecular weight:	180.20 g/mol
SMILES:	CCCOC(=O)C1=CC=C(C=C1)O
Structural class:
Other identifiers:	3(or 4)-hydroxybenzoic acid propyl ester 4-hydroxybenzoic acid propyl ester Bayer D 206 Nipazol p-hydroxybenzoic acid propyl ester

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	100ug/ml	2400	Buy now	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 25 0 0 0 0 0 0 0999 V2000 -1.7020 -0.1684 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 2.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 -0.9160 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -1.0423 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 0.2137 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 0.3953 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 -0.7138 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.8543 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 1.3210 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.9712 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 0.8803 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 -1.4118 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -0.4861 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -1.6612 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -1.6495 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 0.8118 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 0.8140 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 -0.1405 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 -1.6340 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -0.1274 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 2.3902 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -1.7240 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 1.6115 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -2.4775 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 -0.1425 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 11 1 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 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

propyl 4-hydroxybenzoate

4.2 InChI

InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

4.3 InChIKey

QELSKZZBTMNZEB-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCOC(=O)C1=CC=C(C=C1)O

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)