Product Name

  • Name

    3-Carbamoymethyl-5-methylhexanoic acid

  • EINECS 605-922-2
  • CAS No. 181289-15-6
  • Article Data16
  • CAS DataBase
  • Density 1.08 g/cm3
  • Solubility
  • Melting Point 106-108 °C
  • Formula C9H17NO3
  • Boiling Point 401.9 °C at 760 mmHg
  • Molecular Weight 187.239
  • Flash Point 196.9 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 181289-15-6 (3-Carbamoymethyl-5-methylhexanoic acid)
  • Hazard Symbols
  • Synonyms hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-;3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid;
  • PSA 80.39000
  • LogP 1.69910

Synthetic route

3-isobutylglutaric anhydride
185815-59-2

3-isobutylglutaric anhydride

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With ammonia In water at -10 - 40℃; for 1.5h;100%
With ammonium hydroxide at 10℃; for 2h; Temperature;95%
Stage #1: 3-isobutylglutaric anhydride With ammonia In tert-butyl methyl ether; water at 0 - 20℃;
Stage #2: With hydrogenchloride In tert-butyl methyl ether; water pH=2;		80.4%
5-methyl-3-carboxymethylhexanoic acid
75143-89-4

5-methyl-3-carboxymethylhexanoic acid

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With urea In 5,5-dimethyl-1,3-cyclohexadiene at 130℃; for 3h; Temperature; Solvent;93.5%
With pyridine; di-tert-butyl dicarbonate; ammonium bicarbonate In acetonitrile at 5 - 20℃; for 0.5h; Solvent;72.4%
With hydrogenchloride; ammonium hydroxide; acetic anhydride In tert-butyl methyl ether; water; ethyl acetate
3-isobutylglutarimide

3-isobutylglutarimide

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With potassium carbonate In 5,5-dimethyl-1,3-cyclohexadiene; water at 30℃; for 1h; Reagent/catalyst; Temperature;86.6%
Stage #1: 3-isobutylglutarimide With water; sodium hydroxide at 60℃; for 1h;
Stage #2: With hydrogenchloride; water		31 g
With sodium hydroxide at 50 - 90℃;
C10H15NO4

C10H15NO4

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With water; sodium hydroxide at 65℃; for 0.583333h; Temperature;79%
methyl 3-(2-amino-2-oxoethyl)-5-methylhexanoate

methyl 3-(2-amino-2-oxoethyl)-5-methylhexanoate

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 3h;76%
(1'SR,3 SR)-1-(1'-napthyl)ethyl-3-(carboxylomethyl)-5-methylhexanoate
1385049-46-6

(1'SR,3 SR)-1-(1'-napthyl)ethyl-3-(carboxylomethyl)-5-methylhexanoate

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Stage #1: (1'SR,3 SR)-1-(1'-napthyl)ethyl-3-(carboxylomethyl)-5-methylhexanoate With chloroformic acid ethyl ester; triethylamine In acetone at -20℃; Inert atmosphere;
Stage #2: With ammonia In water; acetone at -20℃; for 2h;
Stage #3: With sodium hydroxide In water at 0℃;		58%
tert-butyl methyl ether
1634-04-4

tert-butyl methyl ether

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
With ammonium hydroxide In water
(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid
181289-34-9

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Stage #1: (S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid With toluene-4-sulfonic acid In toluene Reflux;
Stage #2: With sodium hydroxide In water; toluene at 25 - 65℃;
Stage #3: With hydrogenchloride In water at 10 - 15℃; for 1.5h; Product distribution / selectivity;
isovaleraldehyde
590-86-3

isovaleraldehyde

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: di-n-propylamine; ethyl 2-cyanoacetate / cyclohexane / 2 h / 25 - 30 °C / Reflux
1.2: 5.17 h / 25 - 50 °C
1.3: 48 h / Reflux
2.1: urea / 12 h / 130 - 135 °C
2.2: 60 - 90 °C
View Scheme
Multi-step reaction with 5 steps
1.1: piperidine; pyridine; acetic acid / hexane / 48 h / Reflux; Inert atmosphere
2.1: di-n-propylamine / 16 h / 15 - 55 °C
3.1: hydrogen bromide / water / 72 h / 100 °C
4.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
5.1: ammonia / water; tert-butyl methyl ether / 0 - 20 °C
5.2: pH 2
View Scheme
Multi-step reaction with 6 steps
1.1: piperidine; pyridine; acetic acid / hexane / 48 h / Reflux; Inert atmosphere
2.1: di-n-propylamine / 16 h / 15 - 55 °C
3.1: hydrogen bromide / water / 72 h / 100 °C
4.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
5.1: 1,4-diaza-bicyclo[2.2.2]octane / tert-butyl methyl ether / 2 h / -78 °C / Inert atmosphere
6.1: chloroformic acid ethyl ester; triethylamine / acetone / -20 °C / Inert atmosphere
6.2: 2 h / -20 °C
6.3: 0 °C
View Scheme
Multi-step reaction with 4 steps
1: tetramethyl ammoniumhydroxide; trimethyldodecylammonium chloride / ethanol / 6 h / 25 °C
2: water; hydrogenchloride / 30 h / 140 °C / pH 1 - 2
3: acetic anhydride / 2 h / 120 °C
4: ammonium hydroxide / 2 h / 10 °C
View Scheme
Multi-step reaction with 4 steps
1.1: piperidine / hexane / 100 °C / Dean-Stark
2.1: piperidine / 2 h / 55 °C
2.2: 72 h / 100 - 120 °C
3.1: 5 h / 160 °C
4.1: sodium hydroxide; water / 0.58 h / 65 °C
View Scheme
diethyl 2-(3-methylbutylidene)malonate
51615-30-6

diethyl 2-(3-methylbutylidene)malonate

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: di-n-propylamine / 16 h / 15 - 55 °C
2.1: hydrogen bromide / water / 72 h / 100 °C
3.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
4.1: ammonia / water; tert-butyl methyl ether / 0 - 20 °C
4.2: pH 2
View Scheme
Multi-step reaction with 5 steps
1.1: di-n-propylamine / 16 h / 15 - 55 °C
2.1: hydrogen bromide / water / 72 h / 100 °C
3.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
4.1: 1,4-diaza-bicyclo[2.2.2]octane / tert-butyl methyl ether / 2 h / -78 °C / Inert atmosphere
5.1: chloroformic acid ethyl ester; triethylamine / acetone / -20 °C / Inert atmosphere
5.2: 2 h / -20 °C
5.3: 0 °C
View Scheme
2-isobutyl-propane-1,1,3,3-tetracarboxylic acid tetraethyl ester
102710-09-8

2-isobutyl-propane-1,1,3,3-tetracarboxylic acid tetraethyl ester

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogen bromide / water / 72 h / 100 °C
2.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
3.1: ammonia / water; tert-butyl methyl ether / 0 - 20 °C
3.2: pH 2
View Scheme
Multi-step reaction with 4 steps
1.1: hydrogen bromide / water / 72 h / 100 °C
2.1: acetyl chloride / 3.08 h / 20 - 55 °C / Inert atmosphere
3.1: 1,4-diaza-bicyclo[2.2.2]octane / tert-butyl methyl ether / 2 h / -78 °C / Inert atmosphere
4.1: chloroformic acid ethyl ester; triethylamine / acetone / -20 °C / Inert atmosphere
4.2: 2 h / -20 °C
4.3: 0 °C
View Scheme
2,4-dicyano-3-isobutylglutaramide

2,4-dicyano-3-isobutylglutaramide

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: water; hydrogenchloride / 30 h / 140 °C / pH 1 - 2
2: acetic anhydride / 2 h / 120 °C
3: ammonium hydroxide / 2 h / 10 °C
View Scheme
2‑cyano‑5‑methylhex‑2‑enoic acid methyl ester
868-52-0

2‑cyano‑5‑methylhex‑2‑enoic acid methyl ester

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: piperidine / 2 h / 55 °C
1.2: 72 h / 100 - 120 °C
2.1: 5 h / 160 °C
3.1: sodium hydroxide; water / 0.58 h / 65 °C
View Scheme
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
181289-33-8

(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid

Conditions
ConditionsYield
With D-phenylglycine butyl ester In isopropyl alcohol Heating;90.39%
With (R)-1-phenyl-ethyl-amine In methanol; chloroform at 25 - 40℃; for 3.16h; Solvent; Temperature;41%
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With (R)-1-phenyl-ethyl-amine In ethanol; chloroform for 0.75h; Reflux;
Stage #2: With hydrogenchloride In ethanol; chloroform; water for 0.75h; Cooling;		40%
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R,S)-3-iso-butyl-4-aminobutyric acid
128013-69-4, 130912-52-6, 148553-50-8, 148553-51-9

(R,S)-3-iso-butyl-4-aminobutyric acid

Conditions
ConditionsYield
With bromine; sodium hydroxide In water at 0 - 85℃; for 3h; Temperature; Large scale;89%
With bromine; sodium hydroxide In water at 5 - 60℃; for 2h;81%
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With sodium hydroxide; water; bromine at 5 - 60℃; for 0.5h; Hofmann Rearrangement;
Stage #2: With sulfuric acid In 2-methyl-propan-1-ol; water
Stage #3: With tributyl-amine In 2-methyl-propan-1-ol at 2 - 10℃; for 1.5 - 2h; Product distribution / selectivity;		80.4%
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-1-phenyl-ethyl-amine
3886-69-9

(R)-1-phenyl-ethyl-amine

A

(R)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine
185815-61-6

(R)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine

B

(S)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine

(S)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine

Conditions
ConditionsYield
In chloroform at 55℃; for 1.5h;A 79.2%
B n/a
...Expand
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

Quinine
130-95-0

Quinine

R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid quinine salt

R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid quinine salt

Conditions
ConditionsYield
With acetone In water at 80℃;67.9%
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-1-(1-Naphthyl)ethylamine
3886-70-2

(R)-1-(1-Naphthyl)ethylamine

(R)-(+)-1-(1-naphthyl)ethylamine salt of (S)-(+)-3-(carbamoylmethyl)-5-methylhexanoic acid
1001296-58-7

(R)-(+)-1-(1-naphthyl)ethylamine salt of (S)-(+)-3-(carbamoylmethyl)-5-methylhexanoic acid

Conditions
ConditionsYield
In methanol; ethyl acetate at 25 - 68℃; Heating / reflux;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(2S)-2-phenylglycinol
20989-17-7

(2S)-2-phenylglycinol

(S)-(+)-phenylglycinol salt of (S)-(+)-3-(carbamoylmethyl)-5-methylhexanoic acid
1001296-60-1

(S)-(+)-phenylglycinol salt of (S)-(+)-3-(carbamoylmethyl)-5-methylhexanoic acid

Conditions
ConditionsYield
In methanol; ethyl acetate at 25 - 68℃; Heating / reflux;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-Phenylglycinol
56613-80-0

(R)-Phenylglycinol

(R)-(-)-phenylglycinol salt of (R)-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid
1001296-65-6

(R)-(-)-phenylglycinol salt of (R)-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid

Conditions
ConditionsYield
In 1,4-dioxane at 25 - 90℃;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

pregabilin
148553-50-8

pregabilin

Conditions
ConditionsYield
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With sodium hydroxide; water; bromine at 10 - 60℃; for 0.5 - 5.75h; Hofmann Rearrangement;
Stage #2: With sulfuric acid In 2-methyl-propan-1-ol; water at 20℃; for 0.5 - 24h;
Stage #3: With tributyl-amine In 2-methyl-propan-1-ol at 2℃; for 1.5 - 2h; Product distribution / selectivity;
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With sodium hydroxide; water; bromine at 15 - 60℃; for 0.5h; Hofmann Rearrangement;
Stage #2: With sulfuric acid In 2-methyl-propan-1-ol; water
Stage #3: With tributyl-amine In 2-methyl-propan-1-ol; water at 2℃; for 2h; Product distribution / selectivity;
Multi-step reaction with 2 steps
1.1: chloroform / 0.5 h / 50 - 55 °C
2.1: sodium hydroxide; bromine / water / 1.25 h / -5 - 55 °C
2.2: 0 - 5 °C / pH 6.7
View Scheme
Multi-step reaction with 3 steps
1.1: chloroform / 0.92 h / 52.5 °C
2.1: hydrogenchloride / water / 22.5 - 42.5 °C
3.1: sodium hydroxide; sodium hypochlorite / water / 3.04 h / 7.5 - 42.5 °C
3.2: 0.29 h / 27.5 °C
View Scheme
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

chloroformic acid ethyl ester
541-41-3

chloroformic acid ethyl ester

C12H22N2O4

C12H22N2O4

Conditions
ConditionsYield
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid; chloroformic acid ethyl ester With triethylamine In tetrahydrofuran at -10℃; for 0.5h;
Stage #2: With sodium azide In tetrahydrofuran; water at -10℃; for 2h;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-1-phenyl-ethyl-amine
3886-69-9

(R)-1-phenyl-ethyl-amine

(R)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine
185815-61-6

(R)-3-(carbamoylmethyl)-5-methylhexanoic acid (R)-(+)-α-phenylethylamine

Conditions
ConditionsYield
In ethanol; chloroform at 30 - 55℃; for 1h; Product distribution / selectivity;
In chloroform; isopropyl alcohol at 30 - 60℃; for 3.75h; Product distribution / selectivity;
In acetone at 30 - 55℃; for 2.5h; Product distribution / selectivity;
In ethanol; chloroform at 55℃;
In chloroform at 50 - 55℃; for 0.5h;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

A

(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid
181289-33-8

(3R)‐3‐(carbamoylmethyl)‐5‐methylhexanoic acid

B

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid
181289-34-9

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid

Conditions
ConditionsYield
With (R)-1-phenyl-ethyl-amine Resolution of racemate;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid
181289-34-9

(S)‑3‑carbamoylmethyl‑5‑methylhexanoic acid

Conditions
ConditionsYield
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With (S)-1-phenyl-ethylamine In ethanol; chloroform for 0.75h; Reflux;
Stage #2: With hydrogenchloride In ethanol; chloroform; water for 0.75h; Cooling;		16 g
Multi-step reaction with 2 steps
1: chloroform / 1.5 h / 55 °C
2: hydrogenchloride / water / pH 1 - 2
View Scheme
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(S)-Mandelic acid
17199-29-0

(S)-Mandelic acid

(S)-(+)-3-(aminomethyl)-5-methylhexanoic acid (S)-mandelate
185815-62-7

(S)-(+)-3-(aminomethyl)-5-methylhexanoic acid (S)-mandelate

Conditions
ConditionsYield
Stage #1: (±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid With bromine; sodium hydroxide In water at 5 - 50℃; Hofmann Reaction;
Stage #2: (S)-Mandelic acid With hydrogenchloride In water at 20 - 22℃; pH=4.5 - 5.5; Heating;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

1-phenylpropylamine
2941-20-0

1-phenylpropylamine

R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid 1-phenylpropylamine salt
1385049-51-3

R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid 1-phenylpropylamine salt

Conditions
ConditionsYield
In ethanol; chloroform at 60 - 63℃; for 0.75h;
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(R)-1-phenyl-ethyl-amine
3886-69-9

(R)-1-phenyl-ethyl-amine

(3R)-3-(carbamoylmethyl)-5-methylhexanoic acid phenylethylamine

(3R)-3-(carbamoylmethyl)-5-methylhexanoic acid phenylethylamine

Conditions
ConditionsYield
In chloroform at 52.5℃; for 0.916667h;367 g
(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid
181289-15-6

(±)‑3‑(carbamoylmethyl)‑5‑methylhexanoic acid

(-)-menthol
2216-51-5

(-)-menthol

A

C19H35NO3

C19H35NO3

B

C19H35NO3

C19H35NO3

Conditions
ConditionsYield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; Overall yield = 87.8 %;A 1.436 g
B 1.416 g
...Expand

3-Carbamoymethyl-5-methylhexanoic acid Specification

3-Carbamoymethyl-5-methylhexanoic acid, with CAS number of 181289-15-6, can be called hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-; 3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid; 3-(Carbamoylmethyl)-5-Methylhexanoic Acid. It belongs to the Product Categories of intermidiate of Pregablin; Pharmaceutical material and intermeidates; APIs Intermediate

Physical properties about 3-Carbamoymethyl-5-methylhexanoic acid are: (1)ACD/LogP: 0.476; (2)ACD/LogD (pH 5.5): -0.46; (3)ACD/LogD (pH 7.4): -2.26; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 5.07; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.475; (12)Molar Refractivity: 48.791 cm3; (13)Molar Volume: 173.272 cm3; (14)Polarizability: 19.342 10-24cm3; (15)Surface Tension: 41.9129981994629 dyne/cm; (16)Density: 1.081 g/cm3; (17)Flash Point: 196.88 °C; (18)Enthalpy of Vaporization: 71.66 kJ/mol; (19)Boiling Point: 401.929 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(N)CC(CC(C)C)CC(=O)O;
(2)Std. InChI:InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13);
(3)Std. InChIKey:NPDKTSLVWGFPQG-UHFFFAOYSA-N

Related Products

Hot Products

Post buying leads

About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia

Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog

©2008 LookChem.com,License: ICP

NO.:Zhejiang16009103

complaints:service@lookchem.com Desktop View