CAS No.: 5471-51-2 — 4-(4-Hydroxyphenyl)-2-butanone (覆盆子酮)

1. Primary Information

English name:	4-(4-Hydroxyphenyl)-2-butanone
CAS No.:	5471-51-2
Molecular formula:	C₁₀H₁₂O₂
Molecular weight:	164.20 g/mol
SMILES:	CC(=O)CCC1=CC=C(C=C1)O
Structural class:
Other identifiers:	4-(4-hydroxyphenyl)butan-2-one 4-(p-hydroxyphenyl)-2-butanone 4-hydroxybenzylacetone betuligenol oxyphenalon

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	60	Buy now	2-8℃	in stock	-
Kehua Intelligence	1g	98%	12	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	98%	19	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	98%	25	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	98%	64	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	98%	249	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 0 0 0 0 0 0999 V2000 3.8728 0.0829 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 -0.0333 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 0.0474 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -0.0178 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 0.0258 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 1.2220 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -1.1904 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -0.0059 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 1.2020 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -1.2106 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -0.0143 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 -0.1080 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 0.9529 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 -0.7901 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 0.8381 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 -0.9350 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 2.1742 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.1273 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 2.1409 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 -2.1612 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -0.0860 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 -1.0493 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 0.7374 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 0.8812 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-(4-hydroxyphenyl)butan-2-one

4.2 InChI

InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3

4.3 InChIKey

NJGBTKGETPDVIK-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)CCC1=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 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -3.5 0 0
M  V30 2 C -1.11022e-15 -3 0 0
M  V30 3 O 0.866025 -3.5 0 0
M  V30 4 C -9.99201e-16 -2 0 0
M  V30 5 C -0.866025 -1.5 0 0
M  V30 6 C -0.866025 -0.5 0 0
M  V30 7 C -1.73205 -2.22045e-16 0 0
M  V30 8 C -1.73205 1 0 0
M  V30 9 C -0.866025 1.5 0 0
M  V30 10 C -4.996e-16 1 0 0
M  V30 11 C 0 0 0 0
M  V30 12 O -0.866025 2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 11
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 9 12
M  V30 12 2 10 11
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)