Abscisic Acid

CAS: 21293-29-8 · C15H20O4

2D Structure

Loading 3D structure...

CAS Registry Number

21293-29-8

SMILES

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

InChI Key

JLIDBLDQVAYHNE-YKALOCIXSA-N

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

Abscisic Acid Synonym
2,4-Pentadienoic acid, 5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)- Synonym
2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)- Synonym
2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, [S-(Z,E)]- Synonym
(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid Synonym
cis-trans-(+)-Abscisic acid Synonym
Abscisin II Synonym
Dormin Synonym
Abscisic acid Synonym
(+)-Abscisic acid Synonym
Abscisic acid, (+)- Synonym
2-cis,4-trans-Abscisic acid Synonym
(+)-Abscisin II Synonym
(+)-cis-Abscisic acid Synonym
cis-Abscisic acid Synonym
(S)-(+)-Abscisic acid Synonym
Dormin (abscission factor) Synonym
ABA Synonym
cis,trans-Abscisic acid Synonym
ABK Synonym
(+)-(S)-Abscisic acid Synonym
(+)-(cis,trans)-Abscisic acid Synonym
(S)-(+)-ABA Synonym
(+)-ABA Synonym
PBI 58 Synonym
(S)-ABA Synonym
NSC 146877 Synonym
NSC 148832 Synonym
(Z,E)-Abscisic acid Synonym
ProTone Synonym

Comprehensive physical and chemical properties

Property	Value	Source
Melting Point	160 °C	CAS Common Chemistry
Name	Abscisic acid	CAS Common Chemistry
Molecular Mass	264.32 g/mol	CAS Common Chemistry
	264.32099999999997 g/mol	RDKit
	264.321 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
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 Å²	RDKit
LogP	2.2499	RDKit
Molar Refractivity	72.64460000000004 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.4667	RDKit
	0.47	chempirical lib
Exact Mass	264.13615912 g/mol	RDKit

NMR, IR, and Mass spectral data

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.

Convert

MW = 264.32 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)

Other compounds with formula C15H20O4.