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CAS 114908-93-9 3-TERT-BUTYL-4-HYDROXYFURAN-2(5H)-ONE molecular structure lightbox
CAS RN: 114908-93-9

3-TERT-BUTYL-4-HYDROXYFURAN-2(5H)-ONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250610 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-014615
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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: 1g, 0.1g, 0.25g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 114908-93-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 3 In Stock Shanghai Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry

114908-93-9 / 4-tert-butyl-3-hydroxy-2H-furan-5-one

3-tert-butyloxolane-2,4-dione | 3-tert-butylfuran-2,4(3h,5h)-dione | NSC21372

Standard CAS: 114908-93-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114908-93-9
Multi CAS
Yes
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
SMILES
CC(C)(C)C1=C(COC1=O)O
InChI
InChI=1S/C8H12O3/c1-8(2,3)6-5(9)4-11-7(6)10/h9H,4H2,1-3H3
InChIKey
FCQYJJRHGZWCNZ-UHFFFAOYSA-N
Synonyms
3-tert-butyloxolane-2,4-dione 3-tert-butylfuran-2,4(3h,5h)-dione NSC21372 SCHEMBL5924311 DTXSID40281351

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.07
TPSA
46.53

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.3
Consensus LogP
1.31
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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