CAS No.: 565-63-9 — 2,3-Dimethylacrylic acid, (Z)- (当归酸)

1. Primary Information

English name:	2,3-Dimethylacrylic acid, (Z)-
CAS No.:	565-63-9
Molecular formula:	C₅H₈O₂
Molecular weight:	100.12 g/mol
SMILES:	CC=C(C)C(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	120	Buy now	2-8℃	in stock	-
Kehua Intelligence	500mg	≥98%(HPLC)	352	Buy now	2-8℃	in stock	-
Kehua Intelligence	2.5g	≥98%(HPLC)	992	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(Z)-2-methylbut-2-enoic acid

4.2 InChI

InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-

4.3 InChIKey

UIERETOOQGIECD-ARJAWSKDSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)O

4.5 Isomeric SMILES

C/C=C(/C)\C(=O)O

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 1.11022e-16 0 0
M  V30 2 C 1.73205 1 0 0
M  V30 3 C 0.866025 1.5 0 0
M  V30 4 C 0.866025 2.5 0 0
M  V30 5 C -6.36385e-16 1 0 0
M  V30 6 O -0.866025 1.5 0 0
M  V30 7 O -0 -0 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 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 END BOND
M  V30 END CTAB
M  END

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)