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CAS 1694-31-1 tert-Butyl Acetoacetate molecular structure lightbox
CAS RN: 1694-31-1

tert-Butyl Acetoacetate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250324 100ml In stock Inquiry
Batchno.20251114 2.5L In stock Inquiry
Batchno.20250728 25ml In stock Inquiry
Batchno.20251224 500ml In stock Inquiry
  • Product code: SSC-073975
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 25g, 100g, 500g, 1000g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1694-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 5 In Stock Hong Kong Inquiry
100g ≥95% 5 In Stock Shanghai Inquiry
500g ≥95% 5 In Stock Shenzhen Inquiry
1000g ≥95% 5 In Stock Beijing Inquiry

1694-31-1 / tert-butyl 3-oxobutanoate

Standard CAS: 1694-31-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1694-31-1
Multi CAS
No
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
SMILES
CC(=O)CC(=O)OC(C)(C)C
InChI
InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
InChIKey
JKUYRAMKJLMYLO-UHFFFAOYSA-N

Physical Properties

Physical Description
Colorless odorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
41.14
TPSA
43.37

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1
Consensus LogP
1.15
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 49 of 51 companies (only 3.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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