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Cas Database |
| Name |
3,5,5-Trimethylhexanoic acid |
EINECS | 221-975-0 | ||||||||||||
| CAS No. | 3302-10-1 | Density | 0.919g/cm3 | ||||||||||||
| PSA | 37.30000 | LogP | 2.53340 | ||||||||||||
| Solubility | sparingly soluble | Melting Point |
-70°C |
||||||||||||
| Formula | C9H18 O2 | Boiling Point | 235 C | ||||||||||||
| Molecular Weight | 158.241 | Flash Point | 120 C | ||||||||||||
| Transport Information | N/A | Appearance | clear liquid | ||||||||||||
| Safety |
|
Risk Codes | R36/37/38 | ||||||||||||
| Molecular Structure |
|
Hazard Symbols |
|
||||||||||||
| Synonyms |
3,5,5-Trimethyl-n-hexanoicacid; 3,5,5-Trimethylcaproic acid; 3,5,5-Trimethylhexanoic acid; Kyowanoic N;NSC 52185 |
Article Data | 29 | ||||||||||||
3,5,5-Trimethylhexanoic acid Synthetic route
| Conditions | Yield |
|---|---|
| With bis(acetylacetonato)palladium(II); 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); toluene-4-sulfonic acid; acetic acid In water at 120℃; under 30003 Torr; for 20h; Catalytic behavior; Reagent/catalyst; Inert atmosphere; Autoclave; | 99% |
| With palladium(II) acetylacetonate; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); toluene-4-sulfonic acid; acetic acid In water at 120℃; under 30003 Torr; for 20h; Reagent/catalyst; Sealed tube; Inert atmosphere; Autoclave; | 99% |
| With bis(acetylacetonato)palladium(II); trifluorormethanesulfonic acid; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine) In water at 120℃; under 30003 Torr; for 2h; Inert atmosphere; Autoclave; | |
| With sulfuric acid; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); water; palladium(II) acetylacetonate; acetic acid at 120℃; under 11251.1 - 18751.9 Torr; for 3h; Koch-Haaf Carboxylation; Autoclave; Inert atmosphere; | |
| With bis(acetylacetonato)palladium(II); sulfuric acid; 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); acetic acid In water at 120℃; under 11251.1 Torr; for 3h; Inert atmosphere; Autoclave; |
| Conditions | Yield |
|---|---|
| With oxygen; valerianate de potassium; iron In water at 60℃; for 6h; Product distribution / selectivity; | 98.5% |
| With oxygen; potassium isononanoate In water at 60℃; for 6h; Product distribution / selectivity; | 97.6% |
| With oxygen; iron at 60℃; for 6h; Product distribution / selectivity; | 96.4% |
- 107-39-1
2,4,4-trimethyl-1-pentene
- 64-18-6
formic acid
- 107-40-4
2,4,4-trimethylpent-2-ene
- 3302-10-1
3,5,5-trimethylhexanoic acid
| Conditions | Yield |
|---|---|
| With pyadbpx; palladium diacetate; toluene-4-sulfonic acid In tetrahydrofuran; water at 100℃; for 20h; Inert atmosphere; Schlenk technique; Sealed tube; | 95% |
- 3452-97-9, 140237-84-9, 140237-85-0
isononanol
- 3302-10-1
3,5,5-trimethylhexanoic acid
| Conditions | Yield |
|---|---|
| With sodium tungstate (VI) dihydrate; dihydrogen peroxide; methyl tri-n-octyl ammonium hydrogen sulfate at 90℃; for 4h; pH=1; Reagent/catalyst; Temperature; pH-value; | 91% |
| With chromium(VI) oxide; acetic acid | |
| Multi-step reaction with 2 steps 1: air; silver / 410 - 430 °C 2: air; magnesium acetate; glacial acetic acid / 25 °C View Scheme | |
| With oxygen; palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In water at 100℃; for 48h; | 47 %Spectr. |
- 5435-64-3
3,5,5-trimethyl hexanal
A
- 90726-43-5
3,5,5-trimethylhexanamide
B
- 3302-10-1
3,5,5-trimethylhexanoic acid
| Conditions | Yield |
|---|---|
| With H2SO4*2NH2OH; Rh(OH)x/Al2O3 In water for 7h; Heating; | A 81% B 5 % Chromat. |
- 90252-84-9
5,5-dimethyl-3-methylenehexanoic acid
- 3302-10-1
3,5,5-trimethylhexanoic acid
| Conditions | Yield |
|---|---|
| With hydrogen; platinum(IV) oxide In methanol; water |
- 3851-87-4
bis(3,5,5-trimethylhexanoyl) peroxide
A
- 540-84-1
2,2,4-trimethylpentane
B
- 16325-63-6
2,4,4-trimethylpentan-1-ol
C
- 72493-27-7
2,2,4,7,9,9-hexamethyldecane
D
- 3302-10-1
3,5,5-trimethylhexanoic acid
E
- 94376-47-3
bis(3,5,5-trimethylhexanoic) anhydride
| Conditions | Yield |
|---|---|
| With pentadecane at 80℃; under 750060 Torr; Product distribution; Rate constant; Thermodynamic data; var. of temp., pressure, solvent, EA, ΔV(excit.); | A 0.625 mol B 0.009 mol C 0.394 mol D 0.038 mol E 0.005 mol F 0.126 mol |
| Conditions | Yield |
|---|---|
| With 2-methylundecane In acetonitrile at 70℃; under 1500120 Torr; for 16h; Rate constant; Thermodynamic data; Kinetics; var. of solvent, temp., pressure, without additive, EA, ΔV(excit.); |
- 3302-10-1
3,5,5-trimethylhexanoic acid
| Conditions | Yield |
|---|---|
| With formic acid; oxygen; cobalt(II) acetate |
- 408340-33-0
3,5,5-trimethyl-hexane-1,1-dithiol
- 7697-37-2
nitric acid
A
- 3302-10-1
3,5,5-trimethylhexanoic acid
B
- 3302-09-8
2,4,4-trimethylpentanoic acid
3,5,5-Trimethylhexanoic acid Chemical Properties
Molecular Structure of 3,5,5-Trimethylhexanoic acid (CAS No.3302-10-1):
Molecular Formula: C9H18O2
Molecular Weight: 158.23802
CAS No: 3302-10-1
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 26.3 Å2
Index of Refraction: 1.438
Molar Refractivity: 45.23 cm3
Molar Volume: 172.1 cm3
Surface Tension: 30.4 dyne/cm
Density: 0.919 g/cm3
Flash Point: 109.4 °C
Enthalpy of Vaporization: 52.89 kJ/mol
Boiling Point: 243.3 °C at 760 mmHg
Vapour Pressure: 0.0107 mmHg at 25°C
Appearence: Colourless liquid
IUPAC Name: 3,5,5-Trimethylhexanoic acid
Canonical SMILES: CC(CC(=O)O)CC(C)(C)C
InChI: InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKey: OILUAKBAMVLXGF-UHFFFAOYSA-N
Product Categories: Organic acids
3,5,5-Trimethylhexanoic acid Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
RIDADR: 3265
HazardClass: 8
PackingGroup: III
3,5,5-Trimethylhexanoic acid Specification
3,5,5-Trimethylhexanoic acid (CAS No.3302-10-1), it also can be called Hexanoic acid, 3,5,5-trimethyl- .
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