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| CAS No.: | 3927-60-4 |
|---|---|
| Name: | Methylhydrogenhendecanedioate |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C12H20O4 |
| Molecular Weight: | 230.304 |
| Synonyms: | 11-Methoxy-11-oxoundecanoic acid; |
| Density: | 1.024 g/cm3 |
| Boiling Point: | 340.2 °C at 760 mmHg |
| Flash Point: | 121 °C |
| PSA: | 63.60000 |
| LogP: | 2.75490 |
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Specification
The Undecanedioic acid,1-methyl ester, with the CAS registry number of 3927-60-4, is also known as 11-Methoxy-11-oxoundecanoic acid. Its molecular formula is C12H20O4 and molecular weight is 228.2848. What's more, its IUPAC name is 11-Methoxy-11-oxoundecanoic acid.
Physical properties about the Undecanedioic acid,1-methyl ester are: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 13.9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 135.88; (8)ACD/KOC (pH 7.4): 2.18; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 60.98 cm3; (15)Molar Volume: 224.7 cm3; (16)Surface Tension: 37.4 dyne/cm; (17)Density: 1.024 g/cm3; (18)Flash Point: 121 °C; (19)Enthalpy of Vaporization: 64.15 kJ/mol; (20)Boiling Point: 340.2 °C at 760 mmHg; (21)Vapour Pressure: 1.6E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCCCCCCCC(=O)OC
(2) InChI: InChI=1/C12H22O4/c1-16-12(15)10-8-6-4-2-3-5-7-9-11(13)14/h2-10H2,1H3,(H,13,14)
(3) InChIKey: JAELIPKEGUQPKD-UHFFFAOYAA