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| CAS No.: | 4500-12-3 |
|---|---|
| Name: | 2-Adamantanone oxime |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C10H15NO |
| Molecular Weight: | 165.235 |
| Synonyms: | 2-Adamantanone,oxime (6CI,7CI,8CI);Tricyclo[3.3.1.13,7]decanone, oxime (9CI);2-Hydroxyiminoadamantane;Adamantanone oxime;NSC 127840;2-Adamantanone oxime; |
| EINECS: | 224-807-4 |
| Density: | 1.5 g/cm3 |
| Melting Point: | 164-167 °C |
| Boiling Point: | 294 °C at 760 mmHg |
| Flash Point: | 175.6 °C |
| Appearance: | white solid |
| Safety: | 22-24/25 |
| PSA: | 32.59000 |
| LogP: | 2.27270 |
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Specification
The IUPAC name of 2-Adamantanone oxime is N-(2-adamantylidene)hydroxylamine. With the CAS registry number 4500-12-3, it is also named as 2-Hydroxyiminoadamantane. The product's categories are Aromatic Hydrazides, Hydrazines, Hydrazones and Oximes; Adamantanes; Nitrogen Compounds; Organic Building Blocks; Oximes. Besides, it is white solid, which should be sealed in dark, ventilated and dry place at room temperature. When you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes. In addition, its molecular formula is C10H15NO and molecular weight is 165.23.
The other characteristics of 2-Adamantanone oxime can be summarized as: (1)EINECS: 224-807-4; (2)ACD/LogP: 1.96; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.96; (5)ACD/LogD (pH 7.4): 1.96; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 32.59 Å2; (10)Index of Refraction: 1.752; (11)Molar Refractivity: 44.88 cm3; (12)Molar Volume: 109.8 cm3; (13)Polarizability: 17.79×10-24cm3; (14)Surface Tension: 56.6 dyne/cm; (15)Density: 1.5 g/cm3; (16)Flash Point: 175.6 °C; (17)Melting Point: 164-167 °C; (18)Enthalpy of Vaporization: 58.7 kJ/mol; (19)Boiling Point: 294 °C at 760 mmHg; (20)Vapour Pressure: 0.000409 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1C2CC3CC1CC(C2)C3=NO
(2)InChI: InChI=1S/C10H15NO/c12-11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9,12H,1-5H2
(3)InChIKey: RABVIFXMFZFITE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 900mg/kg (900mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Pharmaceutical Chemistry Journal Vol. 10, Pg. 454, 1976. |
| mouse | LD50 | unreported | 900mg/kg (900mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Pharmaceutical Chemistry Journal Vol. 12, Pg. 227, 1978. |