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CAS No.: | 2094-74-8 |
---|---|
Name: | 1-ADAMANTANE CARBOXALDEHYDE |
Article Data: | 146 |
Molecular Structure: | |
Formula: | C11H16O |
Molecular Weight: | 164.247 |
Synonyms: | Tricyclo[3.3.1.13,7]decane-1-carboxaldehyde;1-Formyladamantane;Adamantane-1-carbaldehyde; |
Density: | 1.167 g/cm3 |
Melting Point: | 189-198 °C |
Boiling Point: | 239.244 °C at 760 mmHg |
Flash Point: | 82.129 °C |
PSA: | 17.07000 |
LogP: | 2.40170 |
Conditions | Yield |
---|---|
With pyridinium chlorochromate In dichloromethane for 1.75h; Ambient temperature; | 100% |
With oxalyl dichloride; dimethyl sulfoxide; triethylamine In dichloromethane at -78℃; for 1h; Swern oxidation; | 98% |
Stage #1: 1-adamantanemethanol With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78℃; for 1h; Inert atmosphere; Stage #2: With triethylamine In dichloromethane at -78℃; for 0.5h; Inert atmosphere; | 98% |
Conditions | Yield |
---|---|
With thexylchloroborane-Me2SO4 In dichloromethane for 0.25h; Ambient temperature; | 99% |
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 2h; | 64% |
Stage #1: 1-Adamantanecarboxylic acid With lithium aluminium tetrahydride Stage #2: Swern Oxidation; | 62% |
Conditions | Yield |
---|---|
In dichloromethane for 1h; | 98% |
1-adamantanecarbonitrile
1-Adamantanecarbaldehyde
Conditions | Yield |
---|---|
Stage #1: 1-adamantanecarbonitrile With hydrogenchloride; tin(ll) chloride In diethyl ether at 0 - 25℃; for 22h; Stephen reduction; Stage #2: With water In diethyl ether at 20 - 60℃; | 95% |
With sodium hydride; zinc(II) chloride In tetrahydrofuran; mineral oil at 40℃; for 1h; Inert atmosphere; Sealed tube; | 77% |
Multi-step reaction with 2 steps 1: CH2Cl2 / 120 h / Heating 2: 1) Et3SiH, 2) H2O / 1) CH2Cl2, 1 h room temperature; 4 h reflux, 2) heating View Scheme |
Conditions | Yield |
---|---|
With sodium hydride; sodium iodide In tetrahydrofuran at 40℃; chemoselective reaction; | 87% |
α-Azido-1-adamantylmethyl phenyl sulfide
A
1-Adamantanecarbaldehyde
B
diphenyldisulfane
Conditions | Yield |
---|---|
In chlorobenzene at 120℃; for 8h; | A 82% B 80.5 mg |
1,1,1,3',3',3'-hexafluoro-propanol
1-adamantanemethanol
1-Adamantanecarbaldehyde
Conditions | Yield |
---|---|
Stage #1: 1-adamantanemethanol With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; trichloroisocyanuric acid In dichloromethane at 0℃; Stage #2: 1,1,1,3',3',3'-hexafluoro-propanol With pyridine In dichloromethane at 0 - 20℃; for 24h; | 81% |
carbon monoxide
adamantane
A
1-adamanthanol
B
1-Adamantanecarboxylic acid
C
1-Adamantanecarbaldehyde
Conditions | Yield |
---|---|
trifluorormethanesulfonic acid In various solvent(s) under 62057.8 Torr; for 10h; Ambient temperature; | A 6% B 75% C n/a |
trifluorormethanesulfonic acid In various solvent(s) under 62057.8 Torr; for 10h; Product distribution; Ambient temperature; variation of superacid catalyst systems, in absence of solvent; | A n/a B n/a C 0.2% |
1-Adamantyl bromide
N,N-dimethyl-formamide
1-Adamantanecarbaldehyde
Conditions | Yield |
---|---|
With lithium sodium In tetrahydrofuran at 20℃; for 0.0833333h; Substitution; Bouveault reaction; ultrasonic irradiation; | 75% |
With sodium; lithium In tetrahydrofuran at 20℃; for 0.0833333h; Bouveault reaction; | 75% |
With lithium In diethyl ether for 5h; | 36% |
Conditions | Yield |
---|---|
With aluminum tri-bromide; carbon tetrabromide; methyl-cyclopentane In various solvent(s) at 20℃; for 1h; | A 72% B n/a |
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The systematic name of 1-Adamantylcarboxaldehyde is tricyclo[3.3.1.113,7]decane-1-carbaldehyde. With the CAS registry number 2094-74-8, it is also named as 1-Formyladamantane. In addition, its molecular formula is C11H16O and molecular weight is 164.24.
The other characteristics of 1-Adamantylcarboxaldehyde can be summarized as: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 70; (6)ACD/BCF (pH 7.4): 70; (7)ACD/KOC (pH 5.5): 725; (8)ACD/KOC (pH 7.4): 725; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 48.732 cm3; (15)Molar Volume: 140.783 cm3; (16)Polarizability: 19.319×10-24cm3; (17)Surface Tension: 50.774 dyne/cm; (18)Density: 1.167 g/cm3; (19)Flash Point: 82.129 °C; (20)Enthalpy of Vaporization: 47.613 kJ/mol; (21)Boiling Point: 239.244 °C at 760 mmHg; (22)Vapour Pressure: 0.041 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=CC13CC2CC(CC(C1)C2)C3
(2)InChI: InChI=1/C11H16O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2
(3)InChIKey: DZULQZKFBAHSRX-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C11H16O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2
(5)Std. InChIKey: DZULQZKFBAHSRX-UHFFFAOYSA-N