- 1-Adamantaneacetic acid
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Cas Database |
| Name |
1-Adamantaneacetic acid |
EINECS | 225-585-1 |
| CAS No. | 4942-47-6 | Density | 1.167 g/cm3 |
| PSA | 37.30000 | LogP | 2.67750 |
| Solubility | N/A | Melting Point |
134-137 °C(lit.) |
| Formula | C12H18O2 | Boiling Point | 319.2 °C at 760 mmHg |
| Molecular Weight | 194.274 | Flash Point | 163 °C |
| Transport Information | N/A | Appearance | white to off-white crystalline powder or crystals |
| Safety | 22-24/25-43-7/8 | Risk Codes | 36/37/38-15-10 |
| Molecular Structure |
|
Hazard Symbols |
 Xi,  Xn,  F
|
| Synonyms |
Tricyclo[3.3.1.13,7]decane-1-aceticacid;(Adamantan-1-yl)acetic acid;1-(Carboxymethyl)adamantane;NSC 310162;a-(1-Adamantyl)acetic acid; |
Article Data | 37 |
1-Adamantaneacetic acid Synthetic route
- 104543-11-5
2-(1-adamantyl)-1-nitro-1-(pyridine-thiyl)ethane
- 4942-47-6
(adamant-1-yl)-acetic acid
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; potassium carbonate In tetrahydrofuran; methanol at 40℃; for 15h; | 95% |
| Conditions | Yield |
|---|---|
| With sulfuric acid; nitric acid at 0 - 2℃; for 2.5h; | 93% |
| (i) H2SO4, BF3, (ii) aq. H2SO4; Multistep reaction; | |
| With sulfuric acid; boron trifluoride |
- 4942-47-6
(adamant-1-yl)-acetic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide | 93% |
| With potassium hydroxide In methanol Yield given; |
- 27174-71-6
methyl 2-(adamantan-1-yl)acetate
- 144-55-8
sodium hydrogencarbonate
- 4942-47-6
(adamant-1-yl)-acetic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium hydroxide In methanol | 93% |
- 144499-21-8
Trifluoro-acetic acid 2-adamantan-1-yl-1-cyano-1-(pyridin-2-ylsulfanyl)-ethyl ester
- 4942-47-6
(adamant-1-yl)-acetic acid
| Conditions | Yield |
|---|---|
| With potassium carbonate In water for 2h; | 91% |
| With potassium carbonate In acetone at 25℃; for 12h; Yield given; |
- 4942-47-6
(adamant-1-yl)-acetic acid
| Conditions | Yield |
|---|---|
| With potassium carbonate In water | 87% |
- 15782-66-8
ethyl 4-(adamant-1-yl)-phenyl acetate
- 4942-47-6
(adamant-1-yl)-acetic acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In methanol at 20℃; for 1h; | 86% |
- 144499-22-9
Phosphoric acid 2-adamantan-1-yl-1-cyano-1-(pyridin-2-ylsulfanyl)-ethyl ester dimethyl ester
- 4942-47-6
(adamant-1-yl)-acetic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide | 85% |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 5 - 15℃; for 1h; | 80.6% |
- 4942-47-6
(adamant-1-yl)-acetic acid
| Conditions | Yield |
|---|---|
| Stage #1: (3r,5r,7r)-1-(2,2-dibromovinyl)adamantane With n-butyllithium In tetrahydrofuran at 0℃; for 1.5h; Stage #2: With 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran for 2h; | 77% |
1-Adamantaneacetic acid Chemical Properties
Molecule structure of 1-Adamantaneacetic acid (CAS NO.4942-47-6):
IUPAC Name: 2-(1-Adamantyl)acetic acid
Molecular Weight: 194.27012 g/mol
Molecular Formula: C12H18O2
Density: 1.167 g/cm3
Melting Point: 134-137 °C(lit.)
Boiling Point: 319.2 °C at 760 mmHg
Flash Point: 163 °C
Index of Refraction: 1.55
Molar Refractivity: 53.01 cm3
Molar Volume: 166.4 cm3
Surface Tension: 52 dyne/cm
Enthalpy of Vaporization: 61.65 kJ/mol
Vapour Pressure: 7.23E-05 mmHg at 25 °C
XLogP3-AA: 3.2
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 194.13068
MonoIsotopic Mass: 194.13068
Topological Polar Surface Area: 37.3
Heavy Atom Count: 14
Canonical SMILES: C1C2CC3CC1CC(C2)(C3)CC(=O)O
InChI: InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
InChIKey: AOTQGWFNFTVXNQ-UHFFFAOYSA-N
EINECS: 225-585-1
Product Categories: cyclic compounds; Adamantane derivatives; Adamantanes
1-Adamantaneacetic acid Safety Profile
Hazard Codes: 
Xi, 
Xn, 
F
Risk Statements: 36/37/38-15-10
R36/37/38:Irritating to eyes, respiratory system and skin.
R15:Contact with water liberates extremely flammable gases.
R10:Flammable.
Safety Statements: 22-24/25-43-7/8
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
S43:In case of fire use ... (there follows the type of fire-fighting equipment to be used.)
S7:Keep container tightly closed.
S8:Keep container dry.
WGK Germany: 3
HazardClass: IRRITANT
1-Adamantaneacetic acid Specification
1-Adamantaneacetic acid (CAS NO.4942-47-6) is also named as Adamantan-1-ylacetic acid ; tricyclo[3.3.1.1~3,7~]decane-1-acetic acid ; 2-(1-adamantyl)acetic acid ; Tricyclo(3.3.1.13,7)dec-1-ylacetic acid ; Tricyclo[3.3.1.1(3,7)-]decane-1-acetic acid . 1-Adamantaneacetic acid (CAS NO.4942-47-6) is white to off-white crystalline powder or crystals.
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