CAS No.: 1416711-53-9 — Butyl Paraben-13C6 (尼泊金丁酯-13C6)

1. Primary Information

English name:	Butyl Paraben-13C6
CAS No.:	1416711-53-9
Molecular formula:	C₁₁H₁₄O₃
Molecular weight:	200.18 g/mol
SMILES:	CCCCOC(=O)C1=CC=C(C=C1)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	0.5mg	-	2640	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 28 0 0 0 0 0 0 0999 V2000 1.2376 -0.1282 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 1.2723 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -2.2906 -0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.5941 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 0.1581 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -0.6009 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.4623 0.0008 C 1 0 0 0 0 0 0 0 0 0 0 0 5.9204 1.3543 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -1.0829 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 -1.2682 -0.0072 C 1 0 0 0 0 0 0 0 0 0 0 0 -1.2114 0.9265 0.0074 C 1 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -0.6854 -0.0088 C 1 0 0 0 0 0 0 0 0 0 0 0 -2.4785 1.5096 0.0057 C 1 0 0 0 0 0 0 0 0 0 0 0 -3.6170 0.7036 -0.0025 C 1 0 0 0 0 0 0 0 0 0 0 0 3.3166 1.2125 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.2309 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -0.4721 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 -0.4460 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -1.2080 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -1.2190 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 1.9913 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 1.0192 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 1.9603 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -2.3521 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 1.5915 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 -1.3182 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 2.5928 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 2.2399 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 M ISO 6 7 13 10 13 11 13 12 13 13 13 14 13

4. International Nomenclature & Identifiers

4.1 IUPAC Name

butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate

4.2 InChI

InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3/i4+1,5+1,6+1,7+1,9+1,10+1

4.3 InChIKey

QFOHBWFCKVYLES-PXKSRZEUSA-N

4.4 Canonical SMILES

CCCCOC(=O)C1=CC=C(C=C1)O

4.5 Isomeric SMILES

CCCCOC(=O)[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)O

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)