CAS No.: 1078-61-1 — 3-(3,4-Dihydroxyphenyl)propionic acid (3-(3,4-二羟基苯基)丙酸)

1. Primary Information

English name:	3-(3,4-Dihydroxyphenyl)propionic acid
CAS No.:	1078-61-1
Molecular formula:	C₉H₁₀O₄
Molecular weight:	182.17 g/mol
SMILES:	C1=CC(=C(C=C1CCC(=O)O)O)O
Structural class:
Other identifiers:	3,4-dihydroxyhydrocinnamic acid 3,4-dihydroxyphenylpropionic acid 3,4-dihydroxyphenylpropionic acid, potassium salt 3-(3,4-dihydroxyphenyl)propionic acid dihydrocaffeic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	HPLC≥98%	400	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%	24	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	100	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	368	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%	1400	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 0 0 0 0 0 0999 V2000 -2.9661 2.0082 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 -0.4723 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 0.1650 1.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 0.1239 -1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -0.1283 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 -0.2159 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -0.0157 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 0.9474 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -1.4610 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 0.8654 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -1.5429 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -0.3797 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 0.1060 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -1.0040 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.7303 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.8690 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -0.9043 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 1.9210 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -2.3744 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -2.5193 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 1.7648 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 -1.4100 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 0.2308 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(3,4-dihydroxyphenyl)propanoic acid

4.2 InChI

InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

4.3 InChIKey

DZAUWHJDUNRCTF-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1CCC(=O)O)O)O

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 C -1.73205 -6.10623e-16 0 0
M  V30 3 C -1.73205 1 0 0
M  V30 4 C -0.866025 1.5 0 0
M  V30 5 C -5.69986e-16 1 0 0
M  V30 6 C 0 0 0 0
M  V30 7 C 0.866025 -0.5 0 0
M  V30 8 C 0.866025 -1.5 0 0
M  V30 9 C 2.69428e-15 -2 0 0
M  V30 10 O -0.866025 -1.5 0 0
M  V30 11 O 4.15245e-15 -3 0 0
M  V30 12 O -0.866025 2.5 0 0
M  V30 13 O -2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 13
M  V30 6 1 4 5
M  V30 7 1 4 12
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 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)