(+)cis,trans-Abscisic Acid-d6 - ≥95%,≥98%atom , CAS No.721948-65-8

CAS: 721948-65-8 Cat. No.: C332357 Molecular Weight: 270.35 PubChem CID: 46779839

GRADE & PURITY ≥95%,≥98 atom%

Synonyms

2,4-Pentadienoic acid | 5-[(1S)-1-hydroxy-6,6-dimethyl-2-(methyl-d3)-4-oxo-2-cyclohexen-1-yl-3,5,5-d3]-3-methyl-, (2Z,4E)-, (2Z,4E)-5-[(1S)-1-Hydroxy-6,6-dimethyl-2-(methyl-d3)-4-oxo-2-cyclohexen-1-yl-3,5,5-d3]-3-methyl-2,4-pentadienoic acid | [2H6](+)-ci

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

(+)cis,trans-Abscisic Acid-d6 is a natural isomer of the abscission-accelerating plant hormone. (+)cis,trans-Abscisic Acid-d6 is the labeled form of sc-202103.

Specifications

Synonyms

2, 4-Pentadienoic acid | 5-[(1S)-1-hydroxy-6, 6-dimethyl-2-(methyl-d3)-4-oxo-2-cyclohexen-1-yl-3, 5, 5-d3]-3-methyl-, (2Z, 4E)-, (2Z, 4E)-5-[(1S)-1-Hydroxy-6, 6-dimethyl-2-(methyl-d3)-4-oxo-2-cyclohexen-1-yl-3, 5, 5-d3]-3-methyl-2, 4-pentadienoic acid | [2H6](+)-ci

Specifications & Purity

≥95%, ≥98%atom

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%, ≥98 atom%

Names and Identifiers

• Canonical Smiles: [2H]C1=C(C([2H])([2H])[2H])[C@](O)(\C=C\C(=C/C(=O)O)\C)C(C)(C)C([2H])([2H])C1=O
• IUPAC Name: (2Z,4E)-3-methyl-5-[(1S)-3,5,5-trideuterio-1-hydroxy-6,6-dimethyl-4-oxo-2-(trideuteriomethyl)cyclohex-2-en-1-yl]penta-2,4-dienoic acid
• InChIKey: JLIDBLDQVAYHNE-CKOUZVSSSA-N
• 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/i2D3,8D,9D2
• Isomeric SMILES: [2H]C1=C([C@@](C(C(C1=O)([2H])[2H])(C)C)(/C=C/C(=C\C(=O)O)/C)O)C([2H])([2H])[2H]
• Alternate CAS: 21293-29-8（Unlabelled ）
• PubChem CID: 46779839
• Molecular Weight: 270.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Abscisic acids and derivatives
• Alternative Parents: Medium-chain fatty acids Methyl-branched fatty acids Hydroxy fatty acids Cyclohexenones Unsaturated fatty acids Tertiary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Abscisic acid - Medium-chain fatty acid - Branched fatty acid - Cyclohexenone - Hydroxy fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Tertiary alcohol - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Melt Point(°C): 159-161° C (dec.)
• Molecular Weight: 270.350 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 270.174 Da
• Monoisotopic Mass: 270.174 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 494.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1