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CAS No.: | 13103-40-7 |
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Name: | (Tetrahydro-pyran-2-yl)acetic acid |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C7H12O3 |
Molecular Weight: | 144.17 |
Synonyms: | Pyran-2-aceticacid, tetrahydro- (6CI,7CI);(?à)-Tetrahydropyran-2-ylacetic acid;2-Tetrahydropyranacetic acid; |
Density: | 1.111g/cm3 |
Melting Point: | 55-57 °C |
Boiling Point: | 285.1 °C at 760 mmHg |
Flash Point: | 119.2 °C |
PSA: | 46.53000 |
LogP: | 1.03020 |
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The 2H-Pyran-2-acetic acid,tetrahydro-, with CAS registry number 13103-40-7, has the systematic name of tetrahydro-2H-pyran-2-ylacetic acid. Besides this, it is also called (Tetrahydro-pyran-2-yl)acetic acid. Its molecular weight is 144.1684. And the chemical formula of this chemical is C7H12O3.
Physical properties of 2H-Pyran-2-acetic acid,tetrahydro-: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): -2.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.41; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 35.55 cm3; (15)Molar Volume: 129.6 cm3; (16)Polarizability: 14.09×10-24cm3; (17)Surface Tension: 42.2 dyne/cm; (18)Density: 1.111 g/cm3; (19)Flash Point: 119.2 °C; (20)Enthalpy of Vaporization: 57.67 kJ/mol; (21)Boiling Point: 285.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000739 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC1OCCCC1
(2)InChI: InChI=1/C7H12O3/c8-7(9)5-6-3-1-2-4-10-6/h6H,1-5H2,(H,8,9)
(3)InChIKey: WRJWKHJGSNPGND-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H12O3/c8-7(9)5-6-3-1-2-4-10-6/h6H,1-5H2,(H,8,9)
(5)Std. InChIKey: WRJWKHJGSNPGND-UHFFFAOYSA-N