Hexahydro-4-methylphthalic anhydride， mixture of cis and trans - ≥98% , CAS No.19438-60-9

CAS: 19438-60-9 Cat. No.: H132308 Molecular Weight: 168.19 EC Number: 243-072-0

GRADE & PURITY ≥98%

Synonyms

Citriodiol | 5-Methyl-hexahydro-isobenzofuran-1,3-dione | 5-Methylhexahydroisobenzofuran-1,3-dione | A813731 | Hexahydro-4-methylphthalic anhydride | FKBMTBAXDISZGN-UHFFFAOYSA-N | SCHEMBL105843 | H11995 | 1,3-ISOBENZOFURANDIONE,HEXAHYDROMETHYL- | N-Methyl

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Citriodiol | 5-Methyl-hexahydro-isobenzofuran-1, 3-dione | 5-Methylhexahydroisobenzofuran-1, 3-dione | A813731 | Hexahydro-4-methylphthalic anhydride | FKBMTBAXDISZGN-UHFFFAOYSA-N | SCHEMBL105843 | H11995 | 1, 3-ISOBENZOFURANDIONE, HEXAHYDROMETHYL- | N-Methyl

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186373
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186373
• Canonical Smiles: CC1CCC2C(C1)C(=O)OC2=O
• IUPAC Name: 5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
• InChIKey: FKBMTBAXDISZGN-UHFFFAOYSA-N
• INCHI: 1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
• Isomeric SMILES: CC1CCC2C(C1)C(=O)OC2=O
• WGK Germany: 1
• Molecular Weight: 168.19
• Reaxy-Rn: 145632
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=145632&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isobenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isobenzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofurans
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Carboxylic acid anhydrides Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isobenzofuran - Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran 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: Moisture Sensitive
• Refractive Index: 1.48
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Molecular Weight: 168.190 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.079 Da
• Monoisotopic Mass: 168.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 234.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Siyao Chen, Jinping Li, Haofan Shi, Xuliang Chen, Guo Liu, Songhe Meng, Jian Lu.  (2022)  Lightweight and geometrically complex ceramics derived from 4D printed shape memory precursor with reconfigurability and programmability for sensing and actuation applications.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.140655]

2. Yue Qin, Mengdi Chen, Jinzhao Li, Yuechuan Wang.  (2022)  Synthesis and properties of cycloaliphatic diepoxides containing fluorinated linker.  JOURNAL OF APPLIED POLYMER SCIENCE,  139  (41): (e52996).  [PMID:] [10.1002/app.52996]