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CAS 591-60-6 Butyl Acetoacetate molecular structure lightbox
CAS RN: 591-60-6

Butyl Acetoacetate

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260524 100ml In stock Inquiry
Batchno.20250221 25ml In stock Inquiry
Batchno.20260428 5ml In stock Inquiry
  • Product code: SSC-167497
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 591-60-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

591-60-6 / butyl 3-oxobutanoate

Standard CAS: 591-60-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
591-60-6
Multi CAS
Yes
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
InChI
InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3
InChIKey
REIYHFWZISXFKU-UHFFFAOYSA-N

Physical Properties

Melting Point
-35.6 °C
Boiling Point
100.00 to 103.00 °C. @ 16.00 mm Hg
Density
0.976
Physical Description
Liquid colourless liquid; fruity taste; sweet, brandy-like odour of fermented fruit
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
41.17
TPSA
43.37

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.1
Consensus LogP
1.19
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-2.76

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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