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29662-90-6

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Basic Information
CAS No.: 29662-90-6
Name: 2,2-Dimethyloctanoic acid
Article Data: 19
Molecular Structure:
Molecular Structure of 29662-90-6 (2,2-Dimethyloctanoic acid)
Formula: C10H20O2
Molecular Weight: 172.268
Synonyms: a,a-Dimethyloctanoic acid;
Density: 0.915 g/cm3
Boiling Point: 265.569 °C at 760 mmHg
Flash Point: 121.281 °C
PSA: 37.30000
LogP: 3.06760
Related products
Synthetic route
638-45-9

1-Iodohexane

79-31-2

isobutyric Acid

29662-90-6

dimethyloctanoic acid

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
(i) BF3*H2SO4, (ii) H2O; Multistep reaction;
...Expand
592-41-6

1-hexene

79-31-2

isobutyric Acid

29662-90-6

dimethyloctanoic acid

Conditions
ConditionsYield
With di-tert-butyl peroxide
64-18-6

formic acid

628-44-4

2-methyl-2-octanol

29662-90-6

dimethyloctanoic acid

Conditions
ConditionsYield
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
ConditionsYield
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.
...Expand
74-85-1

ethene

79-31-2

isobutyric Acid

A

29662-90-6

dimethyloctanoic acid

B

other carboxylic acids

other carboxylic acids

Conditions
ConditionsYield
With oxygen; 1,2-di(benzylidene)hydrazine at 275℃; under 514855 Torr;
...Expand
873416-40-1

2,2-dimethyl-1-phenyl-octan-1-one

29662-90-6

dimethyloctanoic acid

Conditions
ConditionsYield
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

2,2-dimethyl-3-octenoic acid

29662-90-6

dimethyloctanoic acid

Conditions
ConditionsYield
With N2; palladium In ethanol
111-25-1

1-bromo-hexane

79-31-2

isobutyric Acid

29662-90-6

dimethyloctanoic acid

Conditions
ConditionsYield
With n-butyllithium; nitrogen; diisopropylamine In tetrahydrofuran; diethyl ether; hexane; water; mineral oil
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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