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CAS 105-80-6 Diisobutyl nonanedioate molecular structure lightbox
CAS RN: 105-80-6

Diisobutyl nonanedioate

  • Product code: SSC-006786
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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: 5g
  • 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 105-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

105-80-6 / bis(2-methylpropyl) nonanedioate

Nonanedioic acid, 1,9-bis(2-methylpropyl) ester | RefChem:854493 | Diisobutyl nonanedioate

Standard CAS: 105-80-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105-80-6
Multi CAS
Yes
Molecular Formula
C17H32O4
Molecular Weight
300.400000
Exact Mass
300.230060
SMILES
CC(C)COC(=O)CCCCCCCC(=O)OCC(C)C
InChI
InChI=1S/C17H32O4/c1-14(2)12-20-16(18)10-8-6-5-7-9-11-17(19)21-13-15(3)4/h14-15H,5-13H2,1-4H3
InChIKey
KEVDDQOYWPSMFD-UHFFFAOYSA-N
Synonyms
Nonanedioic acid, 1,9-bis(2-methylpropyl) ester RefChem:854493 Diisobutyl nonanedioate DIISOBUTYL AZELATE Nonanedioic acid, bis(2-methylpropyl) ester

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.88
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
83.91
TPSA
52.6

LogP / Solubility

WLOGP
4.12
MLOGP
3.63
XLogP3
4.9
Consensus LogP
4.22
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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