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5977-14-0

Basic Information
CAS No.: 5977-14-0
Name: Acetoacetamide
Article Data: 24
Cas Database
Molecular Structure:
Molecular Structure of 5977-14-0 (Acetoacetamide)
Formula: C4H7NO2
Molecular Weight: 101.105
Synonyms: Acetoacetamide(6CI,7CI,8CI);3-Oxobutanamide;3-Oxobutyramide;Acetoacetic acid amide;Acetylacetamide;NSC 632231;a-Acetylacetamide;
EINECS: 227-774-4
Density: 1.093 g/cm3
Melting Point: 53-56 °C(lit.)
Boiling Point: 271 °C at 760 mmHg
Flash Point: 80.6 °C
Solubility: 1000g/L at 20℃
Appearance: White to yellowish crystals
PSA: 60.16000
LogP: 0.15110
Synthetic route
141-97-9

ethyl acetoacetate

5977-14-0

acetoacetamido

Conditions
ConditionsYield
With ammonia In 1,4-dioxane at 30℃; for 24h; Candida antarctica lipase;59%
With ammonia In 1,4-dioxane at 30℃; for 24h; immobilized lipase from Candida antarctica SP 435A;59%
With ammonia

3-propylamino-2-butenamide

A

5977-14-0

acetoacetamido

B

1-propyl-2,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrrole-2,4-dicarboxiamide

Conditions
ConditionsYield
With oxygen; toluene-4-sulfonic acid In benzene at 60℃; for 24h;A n/a
B 48%
15506-53-3

cyclobutane-1,3-dione

5977-14-0

acetoacetamido

Conditions
ConditionsYield
With ammonia at -15 - -10℃;
105-45-3

acetoacetic acid methyl ester

A

5977-14-0

acetoacetamido

B

14205-39-1

methyl 3-aminocrotonate

Conditions
ConditionsYield
With ammonia
674-82-8

4-methyleneoxetan-2-one

5977-14-0

acetoacetamido

Conditions
ConditionsYield
With ammonia In diethyl ether
With ammonium hydroxide for 5h; Yield given;
With ammonia
2343-88-6

Acetoacetylfluorid

5977-14-0

acetoacetamido

Conditions
ConditionsYield
With ammonia In diethyl ether
120166-77-0

3-hydroxy 2-buteneamide

5977-14-0

acetoacetamido

Conditions
ConditionsYield
In water at 25℃; Equilibrium constant;

(Z)-1-Carbamoyl-propen-2-ol anion

5977-14-0

acetoacetamido

Conditions
ConditionsYield
With hydrogenchloride In water at 25℃; Rate constant; also in the presence of various buffers;

3-hydroxy-2-butenamide

5977-14-0

acetoacetamido

Conditions
ConditionsYield
With perchloric acid; sodium perchlorate In water at 25℃; Rate constant; also in ethanol/water;
75-05-8

acetonitrile

A

60-35-5

acetamide

B

5977-14-0

acetoacetamido

C

63285-19-8

acetamide anion

D

3-Imino-butyramide

Conditions
ConditionsYield
With water; hydroxide Mechanism;
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Chemistry

Product Name: Acetoacetamide (CAS NO.5977-14-0)


Molecular Formula: C4H7NO2
Molecular Weight: 101.1g/mol
Mol File: 5977-14-0.mol
EINECS: 227-774-4
Melting Point: 53-56 °C(lit.)
Boiling point: 271 °C at 760 mmHg
Flash Point: 80.6 °C
Density: 1.093 g/cm3
Surface Tension: 38.5 dyne/cm
Enthalpy of Vaporization: 50.93 kJ/mol
Vapour Pressure: 0.0066 mmHg at 25°C
XLogP3-AA: -1
H-Bond Donor: 1
H-Bond Acceptor: 2
Structure Descriptors of Acetoacetamide (CAS NO.5977-14-0):
  IUPAC Name: 3-oxobutanamide
  Canonical SMILES: CC(=O)CC(=O)N
  InChI: InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) 
  InChIKey: GCPWJFKTWGFEHH-UHFFFAOYSA-N
Product Categories: Pharmaceutical Intermediates; Amides; Carbonyl Compounds; Organic Building Blocks 

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg) BEHAVIORAL: MUSCLE WEAKNESS National Technical Information Service. Vol. OTS0544866,
 

Safety Profile

Safety Information of Acetoacetamide (CAS NO.5977-14-0):
WGK Germany: 1
RTECS: EJ3667188  

Specification

 Acetoacetamide , its CAS NO. is 5977-14-0, the synonyms are 3-Oxobutanamide ; Acetoacetic acid amide ; NSC 632231 ; Butanamide, 3-oxo- .