CAS RN: 123-79-5
Dioctyl adipate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250708 | 25g | Out of stock | Inquiry |
- Product code: starshine_CAS123-79-5
- Purity/Analytical Methods: >99.0%
123-79-5 / dioctyl hexanedioate
Basic Information
CAS
123-79-5
Multi CAS
No
Molecular Formula
C22H42O4
Molecular Weight
370.600000
Exact Mass
370.308310
SMILES
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey
NEHDRDVHPTWWFG-UHFFFAOYSA-N
Physical Properties
Melting Point
7.49 °C (280.65 K)
9.5 - 9.8 °C
Boiling Point
Normal Boiling Point: 404.84 °C (687 K)
396.00 to 398.00 °C. @ 760.00 mm Hg
Density
1.2145X10+8 kmol/cu m @ 7.49 °C (280.65 K)
0.924-0.930 (20°)
Physical Description
Liquid
Colorless or very pale amber liquid; [HSDB]
Clear colourless liquid; Slight fatty aroma
Appearance
COLORLESS OR VERY PALE AMBER LIQUID
Clear liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.91
Rotatable bonds
19
H-bond acceptors
4
Molar refractivity
107.14
TPSA
52.6
LogP / Solubility
WLOGP
6.35
MLOGP
5.61
XLogP3
7.4
Consensus LogP
6.45
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (24.2%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (24.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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