[email protected]
CAS 2046-21-1 methyl 6-oxoheptanoate molecular structure lightbox
CAS RN: 2046-21-1

methyl 6-oxoheptanoate

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250110 1g In stock Inquiry
Batchno.20250808 250mg In stock Inquiry
Batchno.20260622 5g In stock Inquiry
  • Product code: SSC-096341
GET A QUOTE
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: 0.25g, 0.1g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 2046-21-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 3 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

2046-21-1 / methyl 6-oxoheptanoate

Standard CAS: 2046-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2046-21-1
Multi CAS
No
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
SMILES
CC(=O)CCCCC(=O)OC
InChI
InChI=1S/C8H14O3/c1-7(9)5-3-4-6-8(10)11-2/h3-6H2,1-2H3
InChIKey
BSBYQAYWPXHLPQ-UHFFFAOYSA-N

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
0.5
Consensus LogP
0.99
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

Customers Also Viewed

Get In Touch

Contact Us