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Adamantane-1-carboxylic acid methyl ester

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Name

Adamantane-1-carboxylic acid methyl ester

EINECS 1592732-453-0
CAS No. 711-01-3 Density 1.13g/cm3
PSA 26.30000 LogP 2.37580
Solubility N/A Melting Point 35.0 to 39.0 °C
Formula C12H18O2 Boiling Point 246.1 °C at 760 mmHg
Molecular Weight 194.274 Flash Point 98.9 °C
Transport Information N/A Appearance Off-white solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 711-01-3 (ADAMANTANE-1-CARBOXYLIC ACID METHYL ESTER) Hazard Symbols N/A
Synonyms

1-Adamantanecarboxylicacid, methyl ester (7CI,8CI);1-(Methoxycarbonyl)adamantane;1-Carbomethoxyadamantane;Methyl 1-adamantanecarboxylate;Methyl1-adamantylcarboxylate;Methyl 1-adamantylformate;

Article Data 3

Adamantane-1-carboxylic acid methyl ester 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

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