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CAS 131-16-8 Dipropyl Phthalate molecular structure lightbox
CAS RN: 131-16-8

Dipropyl Phthalate

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  • Product code: ICTP0306
  • Purity/Analytical Methods: >98.0%(GC)
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131-16-8 / dipropyl benzene-1,2-dicarboxylate

Standard CAS: 131-16-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
131-16-8
Multi CAS
No
Molecular Formula
C14H18O4
Molecular Weight
250.290000
Exact Mass
250.120509
SMILES
CCCOC(=O)C1=CC=CC=C1C(=O)OCCC
InChI
InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKey
MQHNKCZKNAJROC-UHFFFAOYSA-N

Physical Properties

Boiling Point
579 to 581 °F at 760 mmHg (NTP, 1992)
Density
1.071 at 77 °F (NTP, 1992) - Denser than water; will sink
Physical Description
Di-n-propyl phthalate is a colorless liquid. (NTP, 1992) Colorless liquid; [CAMEO] Clear light yellow liquid
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
67.59
TPSA
52.6

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
4
Consensus LogP
3.1
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H351 (37.2%): Suspected of causing cancer [Warning Carcinogenicity] H361 (92.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H411 (56.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501

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