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CAS 104-68-7 Diethylene Glycol Monophenyl Ether molecular structure lightbox
CAS RN: 104-68-7

Diethylene Glycol Monophenyl Ether

  • Product code: SSC-005743
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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: 5g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 104-68-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

104-68-7 / 2-(2-phenoxyethoxy)ethanol

2-(2-Phenoxyethoxy)ethanol | Diethylene glycol monophenyl ether | Phenyl carbitol

Standard CAS: 104-68-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
104-68-7
Multi CAS
No
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
SMILES
C1=CC=C(C=C1)OCCOCCO
InChI
InChI=1S/C10H14O3/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey
ZUAURMBNZUCEAF-UHFFFAOYSA-N
Synonyms
2-(2-Phenoxyethoxy)ethanol Diethylene glycol monophenyl ether Phenyl carbitol ETHANOL, 2-(2-PHENOXYETHOXY)- Phenoxydiglycol

Physical Properties

Physical Description
Liquid Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.84
TPSA
38.69

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
1
Consensus LogP
1
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately 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)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (18.1%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (20.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (72.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P305+P354+P338, P317, P330, P337+P317, and P501

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