CAS RN: 105-45-3
Methyl Acetoacetate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250118 | 5ml | In stock | Guangdong, Chongqing, Hebei | Inquiry |
- Product code: ICTA0650
- Purity/Analytical Methods: >99.0%(GC)
105-45-3 / methyl 3-oxobutanoate
METHYL ACETOACETATE | Methyl 3-oxobutanoate | Methylacetoacetate
Basic Information
CAS
105-45-3
Multi CAS
Yes
Molecular Formula
C5H8O3
Molecular Weight
116.110000
Exact Mass
116.047344
SMILES
CC(=O)CC(=O)OC
InChI
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChIKey
WRQNANDWMGAFTP-UHFFFAOYSA-N
Synonyms
METHYL ACETOACETATE
Methyl 3-oxobutanoate
Methylacetoacetate
Methyl acetylacetate
Acetoacetic acid methyl ester
Physical Properties
Melting Point
-112 °F (USCG, 1999)
-80 °C
-27 °C
Boiling Point
336 to 338 °F at 760 mmHg (USCG, 1999)
171.7 °C
169.00 °C. @ 760.00 mm Hg
Density
1.076 (USCG, 1999) - Denser than water; will sink
1.0762 g/cu cm at 20 °C
Bulk density: 9 lb/gal at 20 °C
Relative density (water = 1): 1.08
Physical Description
Methyl acetoacetate appears as a clear colorless liquid. Flash point 158 °F. Denser than water and slightly soluble in water. Vapors heavier than air.
Liquid
Colorless liquid; [Hawley]
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
Appearance
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
27.31
TPSA
43.37
LogP / Solubility
WLOGP
0.14
MLOGP
0.11
Consensus LogP
0.08
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H227: Combustible liquid [Warning Flammable liquids]
H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
P210, P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403, P403+P233, P405, and P501
