[email protected]
CAS 1731-79-9 Dimethyl Dodecanedioate molecular structure lightbox
CAS RN: 1731-79-9

Dimethyl Dodecanedioate

  • Product code: SSC-076034
GET A QUOTE
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: 500g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1731-79-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥98% 0 Out of Stock Shanghai Inquiry

1731-79-9 / dimethyl dodecanedioate

Standard CAS: 1731-79-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1731-79-9
Multi CAS
No
Molecular Formula
C14H26O4
Molecular Weight
258.350000
Exact Mass
258.183109
SMILES
COC(=O)CCCCCCCCCCC(=O)OC
InChI
InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3
InChIKey
IZMOTZDBVPMOFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
70.2
TPSA
52.6

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
4.1
Consensus LogP
3.39
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly 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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
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 25 of 25 companies. For more detailed information, please visit ECHA C&L website.

Customers Also Viewed

Get In Touch

Contact Us