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CAS 115-76-4 2,2-DIETHYL-1,3-PROPANEDIOL molecular structure lightbox
CAS RN: 115-76-4

2,2-DIETHYL-1,3-PROPANEDIOL

  • Product code: SSC-014687
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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: 1g
  • 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 115-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

115-76-4 / 2,2-diethylpropane-1,3-diol

2,2-DIETHYL-1,3-PROPANEDIOL | Prenderol | 1,3-Propanediol, 2,2-diethyl-

Standard CAS: 115-76-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115-76-4
Multi CAS
Yes
Molecular Formula
C7H16O2
Molecular Weight
132.200000
Exact Mass
132.115030
SMILES
CCC(CC)(CO)CO
InChI
InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3
InChIKey
XRVCFZPJAHWYTB-UHFFFAOYSA-N
Synonyms
2,2-DIETHYL-1,3-PROPANEDIOL Prenderol 1,3-Propanediol, 2,2-diethyl- Dietilpropandiolo 2,2-Diethylpropanediol

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.19
TPSA
40.46

LogP / Solubility

WLOGP
0.78
MLOGP
0.68
XLogP3
0.8
Consensus LogP
0.75
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-2.97

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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