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Cas Database |
| Name |
2,2-Dimethyloctanoic acid |
EINECS | N/A |
| CAS No. | 29662-90-6 | Density | 0.915 g/cm3 |
| PSA | 37.30000 | LogP | 3.06760 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C10H20O2 | Boiling Point | 265.569 °C at 760 mmHg |
| Molecular Weight | 172.268 | Flash Point | 121.281 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
a,a-Dimethyloctanoic acid; |
Article Data | 19 |
2,2-Dimethyloctanoic acid Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: isobutyric Acid With hydrogenchloride; lithium diisopropyl amide In ethanol at 0℃; for 0.25h; Inert atmosphere; Stage #2: 1-Iodohexane at 0 - 20℃; for 2h; | 63.4% |
| Stage #1: isobutyric Acid With lithium diisopropyl amide In tetrahydrofuran at -78 - 20℃; for 1h; Stage #2: 1-Iodohexane In tetrahydrofuran at -78 - 20℃; | |
| Stage #1: isobutyric Acid With lithium diisopropyl amide In tetrahydrofuran at -78 - 20℃; Stage #2: 1-Iodohexane In tetrahydrofuran at -78 - 20℃; |
- 103906-30-5
2,2-dimethyloctanamide
- 29662-90-6
dimethyloctanoic acid
| Conditions | Yield |
|---|---|
| With 1,4-dioxane; hydrogenchloride; n-Butyl nitrite | |
| With sulfuric acid; sodium nitrite | |
| With nitro, sulfate; sulfuric acid; water at 45 - 60℃; |
- 124-11-8
non-1-ene
- 201230-82-2
carbon monoxide
A
- 31080-38-3
2-methyl-2-ethyl heptanoic acid
B
- 29662-90-6
dimethyloctanoic acid
C
- 31080-37-2
2-methyl-2-propylhexanoic acid
| Conditions | Yield |
|---|---|
| (i) BF3*H2SO4, (ii) H2O; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With di-tert-butyl peroxide |
| Conditions | Yield |
|---|---|
| With sulfuric acid 1.) carbon tetrachloride, 5 deg C, 3 min, 2.) 5 deg C, 4.5 h; Yield given. Multistep reaction; |
- 124-11-8
non-1-ene
- 201230-82-2
carbon monoxide
A
- 31080-38-3
2-methyl-2-ethyl heptanoic acid
B
- 29662-90-6
dimethyloctanoic acid
C
- 25234-25-7
nonane-3-carboxylic acid
D
- 31080-37-2
2-methyl-2-propylhexanoic acid
| Conditions | Yield |
|---|---|
| With copper(I) oxide; (BF3*H2O)(BF3*H3PO4) at 30℃; under 760 Torr; for 4h; Product distribution; other catalyst; | A 50 % Turnov. B 26 % Turnov. C 15 % Turnov. D 9 % Turnov. |
| Conditions | Yield |
|---|---|
| With oxygen; 1,2-di(benzylidene)hydrazine at 275℃; under 514855 Torr; |
- 873416-40-1
2,2-dimethyl-1-phenyl-octan-1-one
- 29662-90-6
dimethyloctanoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaNH2; benzene 2: concentrated H2SO4; NaNO2 View Scheme | |
| Multi-step reaction with 2 steps 1: NaNH2; toluene 2: concentrated H2SO4; (NO2)2SO4; water / 45 - 60 °C View Scheme |
- 29662-90-6
dimethyloctanoic acid
| Conditions | Yield |
|---|---|
| With N2; palladium In ethanol |
| Conditions | Yield |
|---|---|
| With n-butyllithium; nitrogen; diisopropylamine In tetrahydrofuran; diethyl ether; hexane; water; mineral oil |
2,2-Dimethyloctanoic acid Specification
The Octanoic acid,2,2-dimethyl-, with the CAS registry number 29662-90-6, is also known as Cekanoic acidc10. This chemical's molecular formula is C10H20O2 and molecular weight is 172.15. What's more, both its IUPAC name and systematic name are the same which is called 2,2-Dimethyloctanoic acid.
Physical properties about Octanoic acid,2,2-dimethyl- are: (1)ACD/LogP: 3.5; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 50.03; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 355.05; (8)ACD/KOC (pH 7.4): 5.81; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 49.908 cm3; (15)Molar Volume: 188.277 cm3; (16)Polarizability: 19.785×10-24cm3; (17)Surface Tension: 31.74 dyne/cm; (18)Density: 0.915 g/cm3; (19)Flash Point: 121.281 °C; (20)Enthalpy of Vaporization: 55.425 kJ/mol; (21)Boiling Point: 265.569 °C at 760 mmHg; (22)Vapour Pressure: 0.00300 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(CCCCCC)(C)C
(2) InChI: InChI=1S/C10H20O2/c1-4-5-6-7-8-10(2,3)9(11)12/h4-8H2,1-3H3,(H,11,12)
(3) InChIKey: IKNDGHRNXGEHTO-UHFFFAOYSA-N
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