CAS No.: 99-66-1 — Valproic Acid (2-丙基戊酸)

1. Primary Information

English name:	Valproic Acid
CAS No.:	99-66-1
Molecular formula:	C₈H₁₆O₂
Molecular weight:	144.21 g/mol
SMILES:	CCCC(CCC)C(=O)O
Structural class:
Other identifiers:	2 Propylpentanoic Acid 2-Propylpentanoic Acid Calcium Valproate Convulsofin Depakene

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2ml	GC≥98%	400	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 25 0 0 0 0 0 0 0999 V2000 0.0361 -2.0835 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -1.6209 -1.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 0.2266 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 0.9645 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 0.9120 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 0.3510 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 0.3283 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -1.2331 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 1.0594 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 1.0956 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 0.2489 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 2.0088 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 0.9869 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 0.8661 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 1.9763 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 -0.7010 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 0.3685 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -0.7237 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 0.3657 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 1.0230 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7283 0.5815 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 2.1093 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 2.1471 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 0.6655 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 1.0526 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -3.0220 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 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 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-propylpentanoic acid

4.2 InChI

InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

4.3 InChIKey

NIJJYAXOARWZEE-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCC(CCC)C(=O)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)