Basic Description

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 Temp	Argon charged
Shipped In	Normal

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
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

Names and Identifiers

Pubchem Sid	488186373
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488186373
IUPAC Name	5-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
INCHI	InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
InChIKey	FKBMTBAXDISZGN-UHFFFAOYSA-N
Smiles	CC1CCC2C(C1)C(=O)OC2=O
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

10 results found

Lot Number	Certificate Type	Date	Item
B2310585	Certificate of Analysis	Nov 18, 2024	H132308
B2310217	Certificate of Analysis	Nov 18, 2024	H132308
F2427033	Certificate of Analysis	Jul 02, 2024	H132308
C2230033	Certificate of Analysis	Jan 08, 2024	H132308
C2230025	Certificate of Analysis	Jan 08, 2024	H132308
C2230043	Certificate of Analysis	Jan 08, 2024	H132308
C2230034	Certificate of Analysis	Jan 08, 2024	H132308
C2230029	Certificate of Analysis	Jan 08, 2024	H132308
G1726006	Certificate of Analysis	May 11, 2023	H132308
K1826084	Certificate of Analysis	Jul 11, 2022	H132308

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 Å²
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

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Siyao Chen, Jinping Li, Haofan Shi, Xuliang Chen, Guo Liu, Songhe Meng, Jian Lu. (2023) Lightweight and geometrically complex ceramics derived from 4D printed shape memory precursor with reconfigurability and programmability for sensing and actuation applications. CHEMICAL ENGINEERING JOURNAL, 455 (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).

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SKU	Size	Availability	Price
H132308-25g	25g	3	$18.90
H132308-100g	100g	4	$64.90
H132308-500g	500g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$70.90

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