[email protected]
CAS 106868-09-1 2,2-Di-n-octyl-1,3-propanediol molecular structure lightbox
CAS RN: 106868-09-1

2,2-Di-n-octyl-1,3-propanediol

  • Product code: SSC-008361
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: 1g
  • Available purity: ≥95%
  • 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 106868-09-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

106868-09-1 / 2,2-dioctylpropane-1,3-diol

2,2-Di-n-octyl-1,3-propanediol | DTXSID50447421 | RefChem:243070

Standard CAS: 106868-09-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106868-09-1
Multi CAS
No
Molecular Formula
C19H40O2
Molecular Weight
300.500000
Exact Mass
300.302831
SMILES
CCCCCCCCC(CCCCCCCC)(CO)CO
InChI
InChI=1S/C19H40O2/c1-3-5-7-9-11-13-15-19(17-20,18-21)16-14-12-10-8-6-4-2/h20-21H,3-18H2,1-2H3
InChIKey
NFPNQEAEXIXGNY-UHFFFAOYSA-N
Synonyms
2,2-Di-n-octyl-1,3-propanediol DTXSID50447421 RefChem:243070 DTXCID50398242 2,2-dioctylpropane-1,3-diol

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
16
H-bond acceptors
2
H-bond donors
2
Molar refractivity
92.59
TPSA
40.46

LogP / Solubility

WLOGP
5.46
MLOGP
4.82
XLogP3
7.3
Consensus LogP
5.86
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.06
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)
-0.68

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us