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CAS 1346599-15-2 Diphenyl 8-Methyl-1-nonanol Phosphate molecular structure lightbox
CAS RN: 1346599-15-2

Diphenyl 8-Methyl-1-nonanol Phosphate

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Batchno.20251230 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1346599-15-2
  • Purity/Analytical Methods: >99.0%
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1346599-15-2 / 8-methylnonyl diphenyl phosphate

Standard CAS: 1346599-15-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1346599-15-2
Multi CAS
No
Molecular Formula
C22H31O4P
Molecular Weight
390.500000
Exact Mass
390.195996
SMILES
CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3
InChIKey
RYUJRXVZSJCHDZ-UHFFFAOYSA-N

Physical Properties

Melting Point
-31 °F (NTP, 1992)
Boiling Point
Decomposes (NTP, 1992) 249 °C (dec) @ 1.33 kPa
Density
1.074 (NTP, 1992) - Denser than water; will sink 1.070
Physical Description
Isodecyl diphenyl phosphate is a viscous clear colorless liquid. (NTP, 1992) Liquid Clear colorless liquid; [CAMEO]
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should store this chemical under refrigerated temperatures and away from mineral acids and bases. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
13
H-bond acceptors
4
Molar refractivity
110.24
TPSA
44.76

LogP / Solubility

WLOGP
7.27
MLOGP
6.42
XLogP3
7.4
Consensus LogP
7.03
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-8.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
H413 (81.1%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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