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| CAS No.: | 711-01-3 |
|---|---|
| Name: | ADAMANTANE-1-CARBOXYLIC ACID METHYL ESTER |
| Molecular Structure: | |
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| Formula: | C12H18O2 |
| Molecular Weight: | 194.274 |
| Synonyms: | 1-Adamantanecarboxylicacid, methyl ester (7CI,8CI);1-(Methoxycarbonyl)adamantane;1-Carbomethoxyadamantane;Methyl 1-adamantanecarboxylate;Methyl1-adamantylcarboxylate;Methyl 1-adamantylformate; |
| EINECS: | 1592732-453-0 |
| Density: | 1.13g/cm3 |
| Melting Point: | 35.0 to 39.0 °C |
| Boiling Point: | 246.1 °C at 760 mmHg |
| Flash Point: | 98.9 °C |
| Appearance: | Off-white solid |
| PSA: | 26.30000 |
| LogP: | 2.37580 |
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Specification
The IUPAC name of Adamantane-1-carboxylic acid methyl ester is methyl adamantane-1-carboxylate. With the CAS registry number 711-01-3, it is also named as 1-Adamantanecarboxylic acid methyl ester. The product's categories are Adamantane derivatives; Aliphatics. Besides, it is off-white solid, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. It is a derivative of 1-Adamantanecarboxylic acid. In addition, its molecular formula is C12H18O2 and molecular weight is 194.27.
The other characteristics of Adamantane-1-carboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 124.59; (6)ACD/BCF (pH 7.4): 124.59; (7)ACD/KOC (pH 5.5): 1100.41; (8)ACD/KOC (pH 7.4): 1100.41; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 53.07 cm3; (15)Molar Volume: 171.8 cm3; (16)Polarizability: 21.03×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Enthalpy of Vaporization: 48.32 kJ/mol; (19)Vapour Pressure: 0.0277 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)C13CC2CC(CC(C1)C2)C3;
(2)InChI: InChI=1/C12H18O2/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3;
(3)InChIKey: CLYOOVNORYNXMD-UHFFFAOYAY;
(4)Std. InChI: InChI=1S/C12H18O2/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3;
(5)Std. InChIKey: CLYOOVNORYNXMD-UHFFFAOYSA-N