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| CAS No.: | 3425-89-6 |
|---|---|
| Name: | 1,2,3,6-Tetrahydro-4-methylphthalic anhydride |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | 4-Cyclohexene-1,2-dicarboxylicanhydride, 4-methyl- (6CI,7CI,8CI);4-Methyl-1,2,3,6-tetrahydrophthalic anhydride;4-Methyl-4-cyclohexene-1,2-dicarboxylic acid anhydride;4-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride;4-Methyl-D4-tetrahydrophthalic anhydride;4-Methyltetrahydrophthalic anhydride;5-Methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;5-Methyltetrahydrophthalic anhydride;Isomethyltetrahydrophthalic anhydride;Lindride 2;NSC 52669; |
| EINECS: | 222-323-8 |
| Density: | 1.204 g/cm3 |
| Melting Point: | 59-60 °C |
| Boiling Point: | 303 °C at 760 mmHg |
| Flash Point: | 142.9 °C |
| Solubility: | 13.2g/L at 20℃ |
| Appearance: | Crystalline powder |
| Hazard Symbols: | R41:Risks of serious damage to eyes.; R42/43:May cause sensitization by inhalation and skin contact.; |
| Risk Codes: | 41-42/43 |
| Safety: | 22-24-26-37/39 |
| Transport Information: | UN 3335 |
| PSA: | 43.37000 |
| LogP: | 1.04230 |
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Specification
The IUPAC name of 1,2,3,6-Tetrahydro-4-methylphthalic anhydride is 5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione. With the CAS registry number 3425-89-6, it is also named as 4-Cyclohexene-1,2-dicarboxylic anhydride, 4-methyl-. The product's category is Diels-Alder Adducts. The other registry numbers are 101466-43-7 and 110617-56-6. It is crystalline powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the ventilate and dry place.
The other characteristics of 1,2,3,6-Tetrahydro-4-methylphthalic anhydride can be summarized as: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): 0.57; (5)ACD/BCF (pH 5.5): 1.6; (6)ACD/BCF (pH 7.4): 1.6; (7)ACD/KOC (pH 5.5): 48.8; (8)ACD/KOC (pH 7.4): 48.8; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.507; (13)Molar Refractivity: 41.12 cm3; (14)Molar Volume: 138 cm3; (15)Polarizability: 16.3×10-24 cm3; (16)Surface Tension: 38.4 dyne/cm; (17)Enthalpy of Vaporization: 54.32 kJ/mol; (18)Vapour Pressure: 0.000957 mmHg at 25°C; (19)Tautomer Count: 4; (20)Exact Mass: 166.062994; (21)MonoIsotopic Mass: 166.062994; (22)Topological Polar Surface Area: 43.4; (23)Heavy Atom Count: 12; (24)Complexity: 278; (25)Undefined Atom StereoCenter Count: 2.
When you are using this chemical, please be cautious about it as the following:
It has risk of serious damage to the eyes. And it may cause sensitization by inhalation and skin contact. So people should not breathe dust and avoid contact with skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1OC(=O)C2CC(C)\C=C/C12
2. InChI:InChI=1/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3
3. InChIKey:JDBDDNFATWXGQZ-UHFFFAOYAZ