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Cas Database

Name	1-Adamantylcarboxaldehyde	EINECS	N/A
CAS No.	2094-74-8	Density	1.167 g/cm³
PSA	17.07000	LogP	2.40170
Solubility	N/A	Melting Point	189-198 °C
Formula	C₁₁H₁₆O	Boiling Point	239.244 °C at 760 mmHg
Molecular Weight	164.247	Flash Point	82.129 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Tricyclo[3.3.1.1^3,7]decane-1-carboxaldehyde;1-Formyladamantane;Adamantane-1-carbaldehyde;	Article Data	146

1-Adamantylcarboxaldehyde Synthetic route

: 770-71-8
1-adamantanemethanol

: 2094-74-8
1-Adamantanecarbaldehyde

Conditions

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%

: 828-51-3
1-Adamantanecarboxylic acid

: 2094-74-8
1-Adamantanecarbaldehyde

Conditions

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%

: C4H5ClO3S

: 770-71-8
1-adamantanemethanol

: 2094-74-8
1-Adamantanecarbaldehyde

Conditions

Conditions	Yield
In dichloromethane for 1h;	98%

: 23074-42-2
1-adamantanecarbonitrile

: 2094-74-8
1-Adamantanecarbaldehyde

Conditions

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

: 1502-00-7
N,N-dimethyltricyclo<3.3.1.13,7>decane-1-carboxamide

: 2094-74-8
1-Adamantanecarbaldehyde

Conditions

Conditions	Yield
With sodium hydride; sodium iodide In tetrahydrofuran at 40℃; chemoselective reaction;	87%

: 73296-58-9
α-Azido-1-adamantylmethyl phenyl sulfide

A: 2094-74-8
1-Adamantanecarbaldehyde

B: 882-33-7
diphenyldisulfane

Conditions

Conditions	Yield
In chlorobenzene at 120℃; for 8h;	A 82% B 80.5 mg

: 920-66-1
1,1,1,3',3',3'-hexafluoro-propanol

: 770-71-8
1-adamantanemethanol

: 2094-74-8
1-Adamantanecarbaldehyde

Conditions

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%

: 201230-82-2
carbon monoxide

: 281-23-2
adamantane

A: 768-95-6
1-adamanthanol

B: 828-51-3
1-Adamantanecarboxylic acid

C: 2094-74-8
1-Adamantanecarbaldehyde

Conditions

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%

: 768-90-1
1-Adamantyl bromide

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 2094-74-8
1-Adamantanecarbaldehyde

Conditions

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%

: 201230-82-2
carbon monoxide

: 281-23-2
adamantane

A: 2094-74-8
1-Adamantanecarbaldehyde

B ethyl 1-adamantanecarboxylate: ethyl 1-adamantanecarboxylate

Conditions

Conditions	Yield
With aluminum tri-bromide; carbon tetrabromide; methyl-cyclopentane In various solvent(s) at 20℃; for 1h;	A 72% B n/a

1-Adamantylcarboxaldehyde Specification

The systematic name of 1-Adamantylcarboxaldehyde is tricyclo[3.3.1.11^3,7]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

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