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CAS 84508-55-4 ETHYL ACETOACETATE (1,2,3,4-13C4) molecular structure lightbox
CAS RN: 84508-55-4

ETHYL ACETOACETATE (1,2,3,4-13C4)

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3 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251031 100mg In stock Inquiry
Batchno.20251213 25mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS84508-55-4
  • Purity/Analytical Methods: >99.0%
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84508-55-4 / ethyl 3-oxobutanoate

Standard CAS: 84508-55-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
84508-55-4
Multi CAS
Yes
Molecular Formula
C6H10O3
Molecular Weight
130.140000
Exact Mass
130.062994
InChI
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1,4+1,5+1,6+1
InChIKey
XYIBRDXRRQCHLP-XMUWKQMQSA-N

Physical Properties

Melting Point
less than -112 °F (USCG, 1999) -45 °C
Boiling Point
363 °F at 760 mmHg (USCG, 1999) 180.8 °C AT 760 MM HG 180.00 to 181.00 °C. @ 760.00 mm Hg 180.8 °C
Density
1.028 at 68 °F (USCG, 1999) - Denser than water; will sink 1.0282 AT 20 °C/4 °C Relative density (water = 1): 1.021 1.022-1.027
Physical Description
Ethyl acetoacetate appears as a colorless liquid with a fruity odor. Flash point 185 °F. Boiling point 365 °F. May cause adverse health effects if ingested or inhaled. May irritate to skin, eyes and mucous membranes. Used in organic synthesis and in lacquers and paints. Liquid Colorless liquid with a fruity odor; [Hawley] COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. clear, colourless to yellow mobile liquid; fruity taste; fruity, sweet, and rum-like odour
Appearance
COLORLESS LIQUID
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
31.93
TPSA
43.37

LogP / Solubility

WLOGP
0.53
MLOGP
0.46
XLogP3
0.2
Consensus LogP
0.4
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
Class (SILICOS-IT)
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)
-3.14

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

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