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| CAS No.: | 24779-68-8 |
|---|---|
| Name: | 1-Adamantylmalonic acid |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C13H18O4 |
| Molecular Weight: | 238.284 |
| Synonyms: | 1-Adamantanemalonicacid (8CI);Propanedioic acid, tricyclo[3.3.1.13,7]dec-1-yl- (9CI);tricyclo[3.3.1.13,7]dec-1-ylpropanedioic acid; |
| Density: | 1.357 g/cm3 |
| Melting Point: | 188-192 °C |
| Boiling Point: | 438.3 °C at 760 mmHg |
| Flash Point: | 233 °C |
| PSA: | 74.60000 |
| LogP: | 1.98820 |
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Specification
The 1-Adamantylmalonic acid, with the CAS registry number 24779-68-8, has the systematic name of tricyclo[3.3.1.13,7]dec-1-ylpropanedioic acid. It belongs to the product category of Adamantane derivatives. And the molecular formula of the chemical is C13H18O4.
The characteristics of 1-Adamantylmalonic acid are as followings: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.03; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.588; (13)Molar Refractivity: 59.11 cm3; (14)Molar Volume: 175.5 cm3; (15)Polarizability: 23.43×10-24cm3; (16)Surface Tension: 63 dyne/cm; (17)Density: 1.357 g/cm3; (18)Flash Point: 233 °C; (19)Enthalpy of Vaporization: 76.2 kJ/mol; (20)Boiling Point: 438.3 °C at 760 mmHg; (21)Vapour Pressure: 6.6E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(C(=O)O)C13CC2CC(CC(C1)C2)C3
(2)InChI: InChI=1/C13H18O4/c14-11(15)10(12(16)17)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-10H,1-6H2,(H,14,15)(H,16,17)
(3)InChIKey: PJDWEIFODWCDAV-UHFFFAOYAO