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CAS 1068-07-1 DIETHYL 1-OCTYLPHOSPHONATE molecular structure lightbox
CAS RN: 1068-07-1

DIETHYL 1-OCTYLPHOSPHONATE

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260221 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250228 25g In stock Shandong Inquiry
Batchno.20260224 25g In stock Shenzhen, Wuhan Inquiry
Batchno.20260305 5g In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20250703 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS1068-07-1
  • Purity/Analytical Methods: >99.0%
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1068-07-1 / 1-diethoxyphosphoryloctane

Diethyl octylphosphonate | EINECS 213-941-9 | AI3-18569

Standard CAS: 1068-07-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1068-07-1
Multi CAS
Yes
Molecular Formula
C12H27O3P
Molecular Weight
250.310000
Exact Mass
250.169782
SMILES
CCCCCCCCP(=O)(OCC)OCC
InChI
InChI=1S/C12H27O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h4-12H2,1-3H3
InChIKey
MVDVRXOWIPONFY-UHFFFAOYSA-N
Synonyms
Diethyl octylphosphonate EINECS 213-941-9 AI3-18569 RefChem:587253 213-941-9

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
69.1
TPSA
35.53

LogP / Solubility

WLOGP
4.61
MLOGP
4.07
XLogP3
3.6
Consensus LogP
4.09
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.97

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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