CAS No.: 21293-29-8 — Abscisic acid ((S)-(+)-脱落酸)

1. Primary Information

English name:	Abscisic acid
CAS No.:	21293-29-8
Molecular formula:	C₁₅H₂₀O₄
Molecular weight:	264.32 g/mol
SMILES:	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
Structural class:
Other identifiers:	2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (S-(Z,E))- Abscisic Acid Abscisic Acid Monoammonium Salt, (R)-Isomer Abscisic Acid, (+,-)-Isomer Abscisic Acid, (E,E)-(+-)-Isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	80	2-8℃	in stock	-
Kehua Intelligence	100mg	HPLC≥98%	280	2-8℃	in stock	-
Kehua Intelligence	500mg	90%	144	2-8℃	in stock	-
Kehua Intelligence	1g	90%	214	2-8℃	in stock	-
Kehua Intelligence	10g	90%	1440	2-8℃	in stock	-
Kehua Intelligence	100mg	95%	64	2-8℃	in stock	-
Kehua Intelligence	500mg	95%	240	2-8℃	in stock	-
Kehua Intelligence	1g	95%	360	2-8℃	in stock	-
Kehua Intelligence	10g	95%	2160	2-8℃	in stock	-
Kehua Intelligence	100mg	高纯，97.5%	128	2-8℃	in stock	-
Kehua Intelligence	500mg	高纯，97.5%	400	2-8℃	in stock	-
Kehua Intelligence	1g	高纯，97.5%	640	2-8℃	in stock	-
Kehua Intelligence	10g	高纯，97.5%	3840	2-8℃	in stock	-
Kehua Intelligence	100mg	精制级，99%	168	2-8℃	in stock	-
Kehua Intelligence	500mg	精制级，99%	544	2-8℃	in stock	-
Kehua Intelligence	1g	精制级，99%	960	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 39 0 1 0 0 0 0 0999 V2000 -0.1461 -1.2388 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 1.1292 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 0.1375 1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -1.5866 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -1.1821 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -0.3343 0.4202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7709 -0.2439 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 0.6150 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -2.2308 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 -1.9828 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 0.6686 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 0.4707 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 1.0601 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 1.0863 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 0.2754 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 1.0124 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 2.0927 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 0.6619 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -0.4104 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 -0.8348 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 0.3899 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -1.7813 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -2.7493 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -2.9982 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 -1.3263 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -2.6343 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -2.6186 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 1.2451 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4954 1.7406 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 -1.6025 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 1.8361 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 1.5436 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 0.2506 3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -0.5064 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 2.5660 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 2.8803 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 1.6817 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 1.1839 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 -0.5291 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 39 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

4.2 InChI

InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1

4.3 InChIKey

JLIDBLDQVAYHNE-YKALOCIXSA-N

4.4 Canonical SMILES

CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C

4.5 Isomeric SMILES

CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -1.5 0 0
M  V30 2 C -0.866025 -0.5 0 0
M  V30 3 C -1.73205 -4.44089e-16 0 0
M  V30 4 C -1.73205 1 0 0
M  V30 5 O -2.59808 1.5 0 0
M  V30 6 C -0.866025 1.5 0 0
M  V30 7 C -4.73838e-16 1 0 0
M  V30 8 C 0 0 0 0
M  V30 9 C 0.5 -0.866025 0 0
M  V30 10 C 1.5 -0.866025 0 0
M  V30 11 C 2 -1.73205 0 0
M  V30 12 C 1.5 -2.59808 0 0
M  V30 13 C 2 -3.4641 0 0
M  V30 14 O 1.5 -4.33013 0 0
M  V30 15 O 3 -3.4641 0 0
M  V30 16 C 3 -1.73205 0 0
M  V30 17 O 1 1.13997e-15 0 0
M  V30 18 C 1 1 0 0
M  V30 19 C 0.5 1.86603 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 18
M  V30 10 1 7 19
M  V30 11 1 8 9
M  V30 12 1 8 17
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 16
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 13 15
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)