5-methyl-octahydro-2-benzofuran-1,3-dione

• ChemBase ID: 148761
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: CC1CCC2C(C1)C(=O)OC2=O
• Canonical SMILES: CC1CCC2C(C1)C(=O)OC2=O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-octahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-methyl-hexahydro-2-benzofuran-1,3-dione
• Synonyms: Hexahydro-4-methylphthalic anhydride; 4-Methyl-1,2-cyclohexanedicarboxylic anhydride, mixture of isomers; 5-Methylhexahydroisobenzofuran-1,3-dione; 4-Methyl-1,2-cyclohexanedicarboxylic anhydride; Hexahydro-4-methylphthalic anhydride, mixture of cis and trans; 4-甲基-1,2-环己二羧酸酐, 异构体的混合物; 4-甲基-1,2-环己二羧酸酐; 氢化-4-甲苯酐，顺反异构体混合物

Database IDs

• CAS Number: 19438-60-9
• EC Number: 243-072-0
• MDL Number: MFCD00005927
• PubChem SID: 162242936; 24848987
• PubChem CID: 86876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5340921
• LogD (pH = 7.4): 1.5340921
• Log P: 1.5340921
• Molar Refractivity: 41.429 cm^3
• Polarizability: 16.734009 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-121°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.162; 1.162 g/mL at 25 °C(lit.)
• Refractive Index: 1.4770; n20/D 1.477(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 41-42/43; 42/43
• Safety Statements: 22-24-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H334; H334-H317
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; P285-P261-P280-P302+P352-P321-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C9H12O3

DETAILS

Sigma Aldrich - 149934

Packaging
25, 500 g in glass bottle
3 kg in glass bottle