CAS RN: 131-18-0
Diamyl Phthalate
Product Availability
Choose a grade to view its available package options.
11 package records11 with current stock5 grade groups
- Product code: SSC-037601
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: 100g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
131-18-0 / dipentyl benzene-1,2-dicarboxylate
Basic Information
CAS
131-18-0
Multi CAS
No
Molecular Formula
C18H26O4
Molecular Weight
306.400000
Exact Mass
306.183109
SMILES
CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC
InChI
InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
InChIKey
IPKKHRVROFYTEK-UHFFFAOYSA-N
Physical Properties
Melting Point
less than -67 °F (NTP, 1992)
FP: less than -55 °C
Boiling Point
648 °F at 760 mmHg (NTP, 1992)
342 °C
Density
1.022 at 68 °F (NTP, 1992) - Denser than water; will sink
1.022 at 20 °C
Physical Description
Di-n-pentyl phthalate is a clear colorless to light yellow liquid. Practically odorless. Floats on water. (NTP, 1992)
Colorless oily liquid; [Hawley] Clear colorless to light yellow liquid; [CAMEO] Clear very faintly yellow liquid
Appearance
Colorless, oily liquid
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
86.06
TPSA
52.6
LogP / Solubility
WLOGP
4.38
MLOGP
3.87
XLogP3
5.8
Consensus LogP
4.68
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.49
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)
-1.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H360FD: May damage fertility; May damage the unborn child [Danger Reproductive toxicity]
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H360 (99.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H360: May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501
P203, P280, P318, P405, and P501
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