ChemicalBook CAS DataBase List 21293-29-8

21293-29-8

Name	(+)-Abscisic acid
CAS	21293-29-8
EINECS(EC#)	244-319-5
Molecular Formula	C15H20O4
MDL Number	MFCD00066545
Molecular Weight	264.32
MOL File	21293-29-8.mol

Synonyms

(2-CIS,4-TRANS, 1S)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL)-3-METHYL-2,4-PENTADIENOIC ACID ABA ABK (+)-ABSCISIC ACID ABSCISIC ACID ABSCISIC ACID, (+)- ABSCISIN (+)-CIS,TRANS-ABSCISIC ACID DORMIN [S]-5-[1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL]-3-METHYL-[2Z,4E]-PENTADIENOIC ACID S-(+)-ABA S-ABA (S)-(+)-ABSCISIC ACID (+)-abscisinii (+)-cis-abscisicacid (s-(z,e))-methyl abscisinii acideabscisique cis-abscisicacid dormin(abscissionfactor)

Chemical Properties

Appearance	White Powder
Melting point	188 °C
alpha	D20 +411.1° (c = 1 in ethanol); D20 +426.5° (c = 1 in 0.005N methanolic H2SO4)
Boiling point	327.55°C (rough estimate)
density	1.0583 (rough estimate)
refractive index	410 ° (C=0.2, EtOH)
storage temp.	−20°C
solubility	Chloroform (Slightly), Ethanol (Sparingly), Methanol (Slightly)
form	Off-white powder
pka	4.87±0.33(Predicted)
color	White to Pale Yellow
Optical Rotation	[α]/D 415±10°, c = 0.1 in ethanol
Usage	The natural isomer of the abscission-accelerating plant hormone
Merck	11
BRN	2698956
Stability:	Light Sensitive
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
InChIKey	JLIDBLDQVAYHNE-WEYXYWBQSA-N
SMILES	CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
LogP	1.896 (est)
CAS DataBase Reference	21293-29-8(CAS DataBase Reference)
EPA Substance Registry System	2,4-Pentadienoic acid, 5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)- (21293-29-8)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H315-H319-H335
Precautionary statements	P261-P271-P280
Safety Statements	S22:Do not breathe dust . S24/25:Avoid contact with skin and eyes . less more
WGK Germany	3
RTECS	RZ2475100
F	8
REACH Registrations	Active
HS Code	29189900
Storage Class	11 - Combustible Solids
Hazard Classifications	Aquatic Acute 1 Aquatic Chronic 1

Hazard Information

Chemical Properties

White Powder

Uses

The natural isomer of the abscission-accelerating plant hormone

Uses

Valacyclovir intermediate

Definition

ChEBI: The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold.

Biochem/physiol Actions

Plant hormone and growth regulator that is involved in several physiological mechanisms including seed dormancy, leaf abscission, stomatal movement, and plant stress responses. Through complex interactions with several intracellular signaling systems, it can regulate the expression of hundreds of plant genes.

Synthesis

Enantioselective total synthesis of (+)-Abscisic acid (ABA)[1]:
( )-Abscisic acid synthesis

storage

Store at -20°C

Purification Methods

Crystallise the acid from CCl4/pet ether, EtOH/hexane and sublime it at 120o. Also purify it by dissolving ~30g in 30mL of EtOAc, adding 100mL of hexane and allow to crystallise overnight (yield 8.4g), m 156-158o, 161-163o, [] D +426o (c 0.005M H2SO4 in MeOH). [Cornforth et al. Nature (London) 206 715 1965, Soukemp et al. Helv Chim Acta 72 361 1989.] The RS-isomer was purified on a Kieselgel F254 plate with toluene/EtOAc/AcOH (50:50:3) and has m 188-190o [Cornforth et al. Aust J Chem 45 179 1992]. [Beilstein 17/3 V 13.]

References

[1] Concise and Practical Total Synthesis of (+)-Abscisic Acid. ACS Omega 2020, 5, 22, 13296–13302. DOI:10.1021/acsomega.0c01332

Material Safety Data Sheet(MSDS)

Spectrum Detail

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