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| CAS No.: | 5399-21-3 |
|---|---|
| Name: | 2-METHYL-5,6-DIHYDRO-4H-PYRAN-3-CARBOXYLIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C7H10O3 |
| Molecular Weight: | 142.155 |
| Synonyms: | 2-Methyl-4H-5,6-dihydropyran-3-carboxylic acid;3,4-Dihydro-6-methyl-2H-pyran-5-carboxylic acid; |
| EINECS: | 226-433-7 |
| Density: | 1.194 g/cm3 |
| Melting Point: | 119 °C |
| Boiling Point: | 243.7 °C at 760 mmHg |
| Flash Point: | 100 °C |
| PSA: | 46.53000 |
| LogP: | 1.15540 |
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- Total:14 Page 1 of 1 1
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Specification
The 2H-Pyran-5-carboxylicacid, 3,4-dihydro-6-methyl-, with the CAS registry number 5399-21-3, is also known as 2-Methyl-4H-5,6-dihydropyran-3-carboxylic acid and 3,4-Dihydro-6-methyl-2H-pyran-5-carboxylic acid. Its EINECS registry number is 226-433-7. This chemical's molecular formula is C7H10O3 and molecular weight is 142.1525. What's more, both its IUPAC name and systematic name are the same which is called 6-Methyl-3,4-dihydro-2H-pyran-5-carboxylic acid.
Physical properties about 2H-Pyran-5-carboxylicacid, 3,4-dihydro-6-methyl- are: (1)ACD/LogP: 1.20; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): -1.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.96; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 35.07 cm3; (15)Molar Volume: 119 cm3; (16)Surface Tension: 42.2 dyne/cm; (17)Density: 1.194 g/cm3; (18)Flash Point: 100 °C; (19)Enthalpy of Vaporization: 52.94 kJ/mol; (20)Boiling Point: 243.7 °C at 760 mmHg; (21)Vapour Pressure: 0.0104 mmHg at 25 °C; (22)Melting Point: 119 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)\C1=C(\OCCC1)C
(2) InChI: InChI=1/C7H10O3/c1-5-6(7(8)9)3-2-4-10-5/h2-4H2,1H3,(H,8,9)
(3) InChIKey: LPCRMEXGDMZEMF-UHFFFAOYAQ