-
Name
gamma-Oxo-1-adamantanebutyric acid
- EINECS
- CAS No. 15037-75-9
- Density 1.223 g/cm3
- Solubility
- Melting Point
- Formula C14H20O3
- Boiling Point 396.3 °C at 760 mmHg
- Molecular Weight 236.311
- Flash Point 207.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 1-Adamantanebutyric acid, γ-oxo-;
- PSA 54.37000
- LogP 2.63670
Tricyclo[3.3.1.13,7]decane-1-butanoicacid, g-oxo- 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. |
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