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15037-75-9

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Basic Information
CAS No.: 15037-75-9
Name: gamma-Oxo-1-adamantanebutyric acid
Molecular Structure:
Molecular Structure of 15037-75-9 (gamma-Oxo-1-adamantanebutyric acid)
Formula: C14H20O3
Molecular Weight: 236.311
Synonyms: 1-Adamantanebutyric acid, γ-oxo-;
Density: 1.223 g/cm3
Boiling Point: 396.3 °C at 760 mmHg
Flash Point: 207.6 °C
PSA: 54.37000
LogP: 2.63670
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Specification

The Tricyclo[3.3.1.13,7]decane-1-butanoicacid, g-oxo-, with the CAS registry number of 15037-75-9, is also known as 1-Adamantanebutyric acid, γ-oxo-. Its molecular formula is C14H20O3 and molecular weight is 236.306800. What's more, its IUPAC name is 4-(1-Adamantyl)-4-oxobutanoic acid. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about the Tricyclo[3.3.1.13,7]decane-1-butanoicacid, g-oxo- are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 6.6; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 81.18; (8)ACD/KOC (pH 7.4): 1.31; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 62.15 cm3; (15)Molar Volume: 193 cm3; (16)Surface Tension: 52.5 dyne/cm; (17)Density: 1.223 g/cm3; (18)Flash Point: 207.6 °C; (19)Enthalpy of Vaporization: 70.96 kJ/mol; (20)Boiling Point: 396.3 °C at 760 mmHg; (21)Vapour Pressure: 2.19E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCC(=O)C13CC2CC(CC(C1)C2)C3
(2) InChI: InChI=1/C14H20O3/c15-12(1-2-13(16)17)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,16,17)
(3) InChIKey: JOMLUJFKSUOYTA-UHFFFAOYAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 920mg/kg (920mg/kg)   Farmaco, Edizione Scientifica. Vol. 22, Pg. 681, 1967.