Angelic Anhydride - 10mM in DMSO , CAS No.94487-74-8

CAS: 94487-74-8 Cat. No.: A427038 Molecular Weight: 182.22 EC Number: 672-751-8

GRADE & PURITY 10mM in DMSO

Synonyms

MFCD00198080 | HUP8L9D9RF | (Z)-2-Methyl-2-butenoic Anhydride | [(Z)-2-methylbut-2-enoyl] (Z)-2-methylbut-2-enoate | AKOS024258413 | 2-Butenoic acid, 2-methyl-, anhydride, (2Z,2'Z)- | (Z)-2-Methylbut-2-enoic anhydride | Angelic Anhydride | A1180 | CCG-266

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

MFCD00198080 | HUP8L9D9RF | (Z)-2-Methyl-2-butenoic Anhydride | [(Z)-2-methylbut-2-enoyl] (Z)-2-methylbut-2-enoate | AKOS024258413 | 2-Butenoic acid, 2-methyl-, anhydride, (2Z, 2'Z)- | (Z)-2-Methylbut-2-enoic anhydride | Angelic Anhydride | A1180 | CCG-266

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC=C(C)C(=O)OC(=O)C(=CC)C
• IUPAC Name: [(Z)-2-methylbut-2-enoyl] (Z)-2-methylbut-2-enoate
• InChIKey: LIHLSLRANKCHLV-SFECMWDFSA-N
• INCHI: 1S/C10H14O3/c1-5-7(3)9(11)13-10(12)8(4)6-2/h5-6H,1-4H3/b7-5-,8-6-
• Isomeric SMILES: C/C=C(\C(=O)OC(=O)/C(=C\C)/C)/C
• Molecular Weight: 182.22
• Reaxy-Rn: 34076192
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34076192&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid anhydrides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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: Moisture Sensitive,Heat Sensitive
• Refractive Index: 1.47
• Flash Point(°C): 120 °C
• Boil Point(°C): 108°C/13mmHg(lit.)
• Molecular Weight: 182.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 182.094 Da
• Monoisotopic Mass: 182.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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