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| CAS No.: | 130312-00-4 |
|---|---|
| Name: | Ethyl (tetrahydro-4H-pyran-4-ylidene)acetate |
| Article Data: | 42 |
| Molecular Structure: | |
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|
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| Formula: | C9H14O3 |
| Molecular Weight: | 170.208 |
| Synonyms: | 4-(2-Ethoxycarbonylmethylene)tetrahydropyran; |
| Density: | 1.125 g/cm3 |
| Boiling Point: | 248.978 °C at 760 mmHg |
| Flash Point: | 97.786 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 35.53000 |
| LogP: | 1.28630 |
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- Total:33 Page 1 of 1 1
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Specification
The Acetic acid,2-(tetrahydro-4H-pyran-4-ylidene)-, ethyl ester, with the CAS registry number of 130312-00-4, is also known as 4-(2-Ethoxycarbonylmethylene)tetrahydropyran. It belongs to the product categories of Blocks; Carboxes; Heterocycles. Its molecular formula is C9H14O3 and molecular weight is 170.20566. What's more, its systematic name is Ethyl tetrahydro-4H-pyran-4-ylideneacetate.
Physical properties about the Acetic acid,2-(tetrahydro-4H-pyran-4-ylidene)-, ethyl ester are: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 166; (8)ACD/KOC (pH 7.4): 166; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 46.586 cm3; (15)Molar Volume: 151.205 cm3; (16)Surface Tension: 44.546 dyne/cm; (17)Density: 1.126 g/cm3; (18)Flash Point: 97.786 °C; (19)Enthalpy of Vaporization: 48.619 kJ/mol; (20)Boiling Point: 248.978 °C at 760 mmHg; (21)Vapour Pressure: 0.024 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)\C=C1/CCOCC1
(2) InChI: InChI=1/C9H14O3/c1-2-12-9(10)7-8-3-5-11-6-4-8/h7H,2-6H2,1H3
(3) InChIKey: HMRYLZJIPRVVCW-UHFFFAOYAW