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CAS 117-82-8 Bis(2-methoxyethyl) Phthalate molecular structure lightbox
CAS RN: 117-82-8

Bis(2-methoxyethyl) Phthalate

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  • Product code: ICTP0965
  • Purity/Analytical Methods: >96.0%(GC)
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117-82-8 / bis(2-methoxyethyl) benzene-1,2-dicarboxylate

Dimethoxyethyl phthalate | Di(2-methoxyethyl)phthalate | RefChem:568783

Standard CAS: 117-82-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
117-82-8
Multi CAS
No
Molecular Formula
C14H18O6
Molecular Weight
282.290000
Exact Mass
282.110338
SMILES
COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC
InChI
InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3
InChIKey
HSUIVCLOAAJSRE-UHFFFAOYSA-N
Synonyms
Dimethoxyethyl phthalate Di(2-methoxyethyl)phthalate RefChem:568783 BIS(2-METHOXYETHYL) PHTHALATE Kesscoflex MCP

Physical Properties

Melting Point
Freezing point: -45 °C
Boiling Point
340 °C BP: 230 deg at 10 mm Hg
Density
1.1596 g/cu cm at 20 °C
Physical Description
Nearly colorless liquid; [HSDB]
Appearance
Oily liquid PRACTICALLY COLORLESS, OILY LIQ
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
70.76
TPSA
71.06

LogP / Solubility

WLOGP
1.29
MLOGP
1.15
XLogP3
1.4
Consensus LogP
1.28
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-3.52

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
1.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H360Df: May damage the unborn child; Suspected of damaging fertility [Danger Reproductive toxicity] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity] H360: May damage fertility or the unborn child [Danger Reproductive toxicity] H371: May cause damage to organs [Warning Specific target organ toxicity, single exposure] H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P280, P318, P405, and P501 P203, P260, P264, P270, P280, P308+P316, P318, P319, P405, and P501

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