Basic information
- Name:
2H-Pyran-2-one,4-methoxy-6-methyl-
- Superlist Name:
- 4-Methoxy-6-methylpyran-2-one
- CAS No.:
672-89-9
- Molecular Structure:
- Formula:
- C7H8O3
- Molecular Weight:
- 140.14
- Synonyms:
- Sorbicacid, 5-hydroxy-3-methoxy-, d-lactone (6CI,7CI);4-Methoxy-6-methyl-2-pyranone;4-Methoxy-6-methyl-2-pyrone;4-Methoxy-6-methyl-2H-pyran-2-one;6-Methyl-4-methoxy-2-pyrone;Methyltriacetolactone;NSC 139216;Triacetic acidlactone methyl ether;
- EINECS:
- 211-600-9
- Melting Point:
- 83-86 °C(lit.)
- Boiling Point:
- 280.3 °C at 760 mmHg
- Flash Point:
- 112.6 °C
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Specification
This chemical is called 4-Methoxy-6-methylpyran-2-one, and it can also be named as 2H-pyran-2-one, 4-methoxy-6-methyl-. With the molecular formula of C7H8O3, its molecular weight is 140.14. The CAS registry number of this chemical is 672-89-9, and its product categories are API Intermediates; Building Blocks; Heterocyclic Building Blocks; Pyrans.
Other characteristics of the 4-Methoxy-6-methylpyran-2-one can be summarised as followings: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 1.18; (6)ACD/BCF (pH 7.4): 1.18; (7)ACD/KOC (pH 5.5): 39.07; (8)ACD/KOC (pH 7.4): 39.07; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 35.36 cm3; (15)Molar Volume: 121.9 cm3; (16)Polarizability: 14.02×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 112.6 °C; (20)Enthalpy of Vaporization: 51.9 kJ/mol; (21)Boiling Point: 280.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00382 mmHg at 25°C.
Production method of this chemical: The 4-Methoxy-6-methylpyran-2-one could be obtained the reactants of 4-hydroxy-6-methyl-pyran-2-one and sulfuric acid dimethyl ester, the reagent of Na2CO3, and the solvent of acetone. The yield is 96 %. In addition, the other condition is heating.
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Uses of this chemical: The 3-bromo-4-methoxy-6-methyl-pyran-2-one could be obtained by the reactant of 4-Methoxy-6-methylpyran-2-one, and the reagent of NBS, and the solvent of CCl4. This reaction should be taken for 1 hour with the heating, and its yield is 88 %.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C/1O\C(=CC(\OC)=C\1)C
2.InChI: InChI=1/C7H8O3/c1-5-3-6(9-2)4-7(8)10-5/h3-4H,1-2H3
3.InChIKey: MTZAUZNQAMNFME-UHFFFAOYAL
4.Std. InChI: InChI=1S/C7H8O3/c1-5-3-6(9-2)4-7(8)10-5/h3-4H,1-2H3
5.Std. InChIKey: MTZAUZNQAMNFME-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 820mg/kg (820mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 617, 1969. Link to PubMed | |
| mouse | LD50 | intravenous | 650mg/kg (650mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 617, 1969. Link to PubMed |
