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Abscisic Acid
CAS: 21293-29-8 | C15H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21293-29-8
Molecular Formula:
C15H20O4
Molecular Mass:
264.32 g/mol
Names and Synonyms:
Abscisic Acid
2,4-Pentadienoic acid, 5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)-
2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)-
2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, [S-(Z,E)]-
(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid
cis-trans-(+)-Abscisic acid
Abscisin II
Dormin
Abscisic acid
(+)-Abscisic acid
Abscisic acid, (+)-
2-cis,4-trans-Abscisic acid
(+)-Abscisin II
(+)-cis-Abscisic acid
cis-Abscisic acid
(S)-(+)-Abscisic acid
Dormin (abscission factor)
ABA
cis,trans-Abscisic acid
ABK
(+)-(S)-Abscisic acid
(+)-(cis,trans)-Abscisic acid
(S)-(+)-ABA
(+)-ABA
PBI 58
(S)-ABA
NSC 146877
NSC 148832
(Z,E)-Abscisic acid
ProTone
Identifiers:
SMILES:
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=CC(=O)O
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
Key Properties
Melting Point
160 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.32 g/mol | CAS Common Chemistry |
| 264.32099999999997 g/mol | RDKit | |
| 264.13615912 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Abscisic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=JLIDBLDQVAYHNE-YKALOCIXSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | Abscisic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.2499 | RDKit |
| Molar Refractivity | 72.64460000000004 | RDKit |
