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Name |
2,2-Dimethyltetrahydro-2H-pyran-4-carboxylic acid |
EINECS | N/A |
CAS No. | 52916-16-2 | Density | 1.067 g/cm3 |
PSA | 46.53000 | LogP | 1.27620 |
Solubility | N/A | Melting Point |
102 °C |
Formula | C8H14O3 | Boiling Point | 261.8 °C at 760 mmHg |
Molecular Weight | 158.19 | Flash Point | 102.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2,2-Dimethyltetrahydro-2H-pyran-4-carboxylicacid;Tetrahydro-2,2-dimethyl-2H-pyran-4-carboxylic acid; |
Article Data | 2 |
This chemical has the IUPAC name 2,2-Dimethyltetrahydro-2H-pyran-4-carboxylic acid. With the CAS registry number 52916-16-2, it is also named as 2H-Pyran-4-carboxylic acid, tetrahydro-2,2-dimethyl-. Its molecular formula is C8H14O3 and its molecular weight is 158.19.
Physical properties about 2,2-Dimethyltetrahydro-2H-pyran-4-carboxylic acid are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -1.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.07; (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: 1.453; (14)Molar Refractivity: 40.09 cm3; (15)Molar Volume: 148.1 cm3; (16)Polarizability: 15.89×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Enthalpy of Vaporization: 54.99 kJ/mol; (19)Vapour Pressure: 0.00336 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1CC(OCC1)(C)C
(2)InChI: InChI=1/C8H14O3/c1-8(2)5-6(7(9)10)3-4-11-8/h6H,3-5H2,1-2H3,(H,9,10)
(3)InChIKey: GRROPKFZKZZTQE-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H14O3/c1-8(2)5-6(7(9)10)3-4-11-8/h6H,3-5H2,1-2H3,(H,9,10)
(5)Std. InChIKey: GRROPKFZKZZTQE-UHFFFAOYSA-N