CAS No.: 62006-39-7 — 3-N-Butyl-4,5-dihydrophthalide (洋川芎内酯A)

1. Primary Information

English name:	3-N-Butyl-4,5-dihydrophthalide
CAS No.:	62006-39-7
Molecular formula:	C₁₂H₁₆O₂
Molecular weight:	192.25 g/mol
SMILES:	CCCCC1C2=C(C=CCC2)C(=O)O1
Structural class:
Other identifiers:	3-N-butyl-4,5-dihydrophthalide 3-N-butyl-4,5-dihydrophthalide, (S)-isomer NBPA sedanenolide senkyunolide

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	800	2-8℃,避光	in stock	-
Kehua Intelligence	50mg	HPLC≥98%	1440	2-8℃,避光	in stock	-
Kehua Intelligence	50mg	90%	480	2-8℃,避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 31 0 1 0 0 0 0 0999 V2000 -0.4349 1.3950 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 2.8758 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -0.0329 -0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8449 -0.4902 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 -0.5848 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -1.9045 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 0.5288 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -0.1059 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 -2.0650 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 1.7448 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -0.6906 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 0.3923 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -0.8193 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 -0.2434 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.2291 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -0.2690 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -1.6814 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -2.4948 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -2.3355 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 0.9890 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -0.4013 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 -2.4501 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -2.8346 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9594 -0.3794 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 -1.7857 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 1.2662 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -0.9243 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 -0.5691 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 0.8468 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2553 -0.6721 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-butyl-4,5-dihydro-3H-2-benzofuran-1-one

4.2 InChI

InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3

4.3 InChIKey

ZPIKVDODKLJKIN-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCC1C2=C(C=CCC2)C(=O)O1

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)